CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-345.222185
Energy at 298.15K	-345.239173
HF Energy	-345.222185
Nuclear repulsion energy	423.885021

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2976	2937	0.00
2	A₁'	1466	1447	0.00
3	A₁'	1317	1300	0.00
4	A₁'	929	917	0.00
5	A₁'	787	777	0.00
6	A₁'	587	580	0.00
7	A₁"	2999	2960	0.00
8	A₁"	1233	1217	0.00
9	A₁"	1008	995	0.00
10	A₁"	89	88	0.00
11	A₂'	3022	2982	0.00
12	A₂'	1171	1156	0.00
13	A₂'	798	788	0.00
14	A₂"	2962	2923	126.30
15	A₂"	1463	1444	5.59
16	A₂"	1348	1331	5.68
17	A₂"	975	963	20.54
18	A₂"	739	729	63.73
19	E'	3028	2989	113.90
19	E'	3028	2989	113.91
20	E'	2968	2930	149.41
20	E'	2968	2930	149.44
21	E'	1462	1443	9.72
21	E'	1462	1443	9.72
22	E'	1322	1305	8.27
22	E'	1322	1305	8.26
23	E'	1290	1274	0.01
23	E'	1290	1274	0.01
24	E'	1039	1025	46.18
24	E'	1039	1025	46.20
25	E'	866	855	3.62
25	E'	866	855	3.63
26	E'	813	802	3.82
26	E'	813	802	3.82
27	E'	419	414	0.00
27	E'	419	414	0.00
28	E"	3002	2963	0.00
28	E"	3002	2963	0.00
29	E"	2960	2921	0.00
29	E"	2960	2921	0.00
30	E"	1453	1434	0.00
30	E"	1453	1434	0.00
31	E"	1307	1290	0.00
31	E"	1307	1290	0.00
32	E"	1297	1280	0.00
32	E"	1297	1280	0.00
33	E"	1174	1159	0.00
33	E"	1174	1159	0.00
34	E"	1009	996	0.00
34	E"	1009	996	0.00
35	E"	574	567	0.00
35	E"	574	567	0.00
36	E"	332	328	0.00
36	E"	332	328	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39249.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 38739.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
0.08848	0.08317	0.08317

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	0.000	1.383	0.783
C4	1.198	-0.692	0.783
C5	-1.198	-0.692	0.783
C6	0.000	1.383	-0.783
C7	-1.198	-0.692	-0.783
C8	1.198	-0.692	-0.783
H9	0.886	1.891	1.182
H10	-0.886	1.891	1.182
H11	1.194	-1.712	1.182
H12	2.080	-0.178	1.182
H13	-2.080	-0.178	1.182
H14	-1.194	-1.712	1.182
H15	-0.886	1.891	-1.182
H16	0.886	1.891	-1.182
H17	-1.194	-1.712	-1.182
H18	-2.080	-0.178	-1.182
H19	2.080	-0.178	-1.182
H20	1.194	-1.712	-1.182

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5750	1.4727	1.4727	1.4727	2.4898	2.4898	2.4898	2.0904	2.0904	2.0904	2.0904	2.0904	2.0904	3.2339	3.2339	3.2339	3.2339	3.2339	3.2339
N2	2.5750		2.4898	2.4898	2.4898	1.4727	1.4727	1.4727	3.2339	3.2339	3.2339	3.2339	3.2339	3.2339	2.0904	2.0904	2.0904	2.0904	2.0904	2.0904
C3	1.4727	2.4898		2.3963	2.3963	1.5652	2.8621	2.8621	1.0961	1.0961	3.3423	2.6316	2.6316	3.3423	2.2141	2.2141	3.8563	3.2597	3.2597	3.8563
C4	1.4727	2.4898	2.3963		2.3963	2.8621	2.8621	1.5652	2.6316	3.3423	1.0961	1.0961	3.3423	2.6316	3.8563	3.2597	3.2597	3.8563	2.2141	2.2141
C5	1.4727	2.4898	2.3963	2.3963		2.8621	1.5652	2.8621	3.3423	2.6316	2.6316	3.3423	1.0961	1.0961	3.2597	3.8563	2.2141	2.2141	3.8563	3.2597
C6	2.4898	1.4727	1.5652	2.8621	2.8621		2.3963	2.3963	2.2141	2.2141	3.8563	3.2597	3.2597	3.8563	1.0961	1.0961	3.3423	2.6316	2.6316	3.3423
C7	2.4898	1.4727	2.8621	2.8621	1.5652	2.3963		2.3963	3.8563	3.2597	3.2597	3.8563	2.2141	2.2141	2.6316	3.3423	1.0961	1.0961	3.3423	2.6316
C8	2.4898	1.4727	2.8621	1.5652	2.8621	2.3963	2.3963		3.2597	3.8563	2.2141	2.2141	3.8563	3.2597	3.3423	2.6316	2.6316	3.3423	1.0961	1.0961
H9	2.0904	3.2339	1.0961	2.6316	3.3423	2.2141	3.8563	3.2597		1.7717	3.6161	2.3886	3.6161	4.1603	2.9545	2.3644	4.7852	4.3205	3.3609	4.3205
H10	2.0904	3.2339	1.0961	3.3423	2.6316	2.2141	3.2597	3.8563	1.7717		4.1603	3.6161	2.3886	3.6161	2.3644	2.9545	4.3205	3.3609	4.3205	4.7852
H11	2.0904	3.2339	3.3423	1.0961	2.6316	3.8563	3.2597	2.2141	3.6161	4.1603		1.7717	3.6161	2.3886	4.7852	4.3205	3.3609	4.3205	2.9545	2.3644
H12	2.0904	3.2339	2.6316	1.0961	3.3423	3.2597	3.8563	2.2141	2.3886	3.6161	1.7717		4.1603	3.6161	4.3205	3.3609	4.3205	4.7852	2.3644	2.9545
H13	2.0904	3.2339	2.6316	3.3423	1.0961	3.2597	2.2141	3.8563	3.6161	2.3886	3.6161	4.1603		1.7717	3.3609	4.3205	2.9545	2.3644	4.7852	4.3205
H14	2.0904	3.2339	3.3423	2.6316	1.0961	3.8563	2.2141	3.2597	4.1603	3.6161	2.3886	3.6161	1.7717		4.3205	4.7852	2.3644	2.9545	4.3205	3.3609
H15	3.2339	2.0904	2.2141	3.8563	3.2597	1.0961	2.6316	3.3423	2.9545	2.3644	4.7852	4.3205	3.3609	4.3205		1.7717	3.6161	2.3886	3.6161	4.1603
H16	3.2339	2.0904	2.2141	3.2597	3.8563	1.0961	3.3423	2.6316	2.3644	2.9545	4.3205	3.3609	4.3205	4.7852	1.7717		4.1603	3.6161	2.3886	3.6161
H17	3.2339	2.0904	3.8563	3.2597	2.2141	3.3423	1.0961	2.6316	4.7852	4.3205	3.3609	4.3205	2.9545	2.3644	3.6161	4.1603		1.7717	3.6161	2.3886
H18	3.2339	2.0904	3.2597	3.8563	2.2141	2.6316	1.0961	3.3423	4.3205	3.3609	4.3205	4.7852	2.3644	2.9545	2.3886	3.6161	1.7717		4.1603	3.6161
H19	3.2339	2.0904	3.2597	2.2141	3.8563	2.6316	3.3423	1.0961	3.3609	4.3205	2.9545	2.3644	4.7852	4.3205	3.6161	2.3886	3.6161	4.1603		1.7717
H20	3.2339	2.0904	3.8563	2.2141	3.2597	3.3423	2.6316	1.0961	4.3205	4.7852	2.3644	2.9545	4.3205	3.3609	4.1603	3.6161	2.3886	3.6161	1.7717

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.847	N1	C3	H9	108.232
N1	C3	H10	108.232	N1	C4	C8	109.847
N1	C4	H11	108.232	N1	C4	H12	108.232
N1	C5	C7	109.847	N1	C5	H13	108.232
N1	C5	H14	108.232	N2	C6	C3	109.847
N2	C6	H15	108.232	N2	C6	H16	108.232
N2	C7	C5	109.847	N2	C7	H17	108.232
N2	C7	H18	108.232	N2	C8	C4	109.847
N2	C8	H19	108.232	N2	C8	H20	108.232
C3	N1	C4	109.093	C3	N1	C5	109.093
C3	C6	H15	111.442	C3	C6	H16	111.442
C4	N1	C5	109.093	C4	C8	H19	111.442
C4	C8	H20	111.442	C5	C6	H15	101.493
C5	C6	H16	150.964	C6	N2	C7	109.093
C6	N2	C8	109.093	C6	C3	H9	111.442
C6	C3	H10	111.442	C7	N2	C8	109.093
C7	C5	H13	111.442	C7	C5	H14	111.442
C8	C4	H11	111.442	C8	C4	H12	111.442
H9	C3	H10	107.523	H11	C4	H12	107.523
H13	C5	H14	107.523	H15	C6	H16	107.523
H17	C7	H18	107.523	H19	C8	H20	107.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.731
2	N	-0.731
3	C	0.019
4	C	0.019
5	C	0.019
6	C	0.019
7	C	0.019
8	C	0.019
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.637	0.000	0.000
y	0.000	-47.637	0.000
z	0.000	0.000	-58.365

Traceless
	x	y	z
x	5.364	0.000	0.000
y	0.000	5.364	0.000
z	0.000	0.000	-10.728

Polar
3z²-r²	-21.455
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.128	0.000	0.000
y	0.000	13.130	0.000
z	0.000	0.000	12.614

<r²> (average value of r²) Å²

<r²>	215.224
(<r²>)^1/2	14.670

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-345.222173
Energy at 298.15K	-345.239123
HF Energy	-345.222173
Nuclear repulsion energy	423.830032

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2999	2960	0.00
2	A₁	2977	2938	0.00
3	A₁	1467	1448	0.00
4	A₁	1318	1301	0.00
5	A₁	1233	1217	0.00
6	A₁	1006	993	0.00
7	A₁	930	918	0.00
8	A₁	786	776	0.00
9	A₁	587	580	0.00
10	A₁	76	75	0.00
11	A₂	3021	2982	0.01
12	A₂	2963	2924	126.43
13	A₂	1463	1444	5.47
14	A₂	1348	1331	5.86
15	A₂	1170	1155	0.00
16	A₂	975	962	20.74
17	A₂	795	785	0.01
18	A₂	738	728	63.12
19	E	3028	2989	113.66
19	E	3028	2989	113.68
20	E	3002	2963	0.03
20	E	3002	2963	0.03
21	E	2969	2931	148.96
21	E	2969	2931	148.98
22	E	2961	2922	0.01
22	E	2961	2922	0.01
23	E	1461	1442	9.74
23	E	1461	1442	9.74
24	E	1452	1433	0.00
24	E	1452	1433	0.00
25	E	1321	1304	8.11
25	E	1321	1304	8.10
26	E	1307	1290	0.01
26	E	1307	1290	0.01
27	E	1297	1280	0.00
27	E	1297	1280	0.00
28	E	1291	1274	0.01
28	E	1291	1274	0.01
29	E	1174	1159	0.00
29	E	1174	1159	0.00
30	E	1037	1024	45.48
30	E	1037	1024	45.49
31	E	1008	995	0.01
31	E	1008	995	0.01
32	E	867	856	3.70
32	E	867	856	3.71
33	E	812	802	3.99
33	E	812	802	3.99
34	E	573	566	0.00
34	E	573	566	0.00
35	E	418	412	0.00
35	E	418	412	0.00
36	E	329	324	0.00
36	E	329	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39231.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 38721.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
0.08845	0.08315	0.08315

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	-0.000	1.384	0.782
C4	1.199	-0.692	0.782
C5	-1.198	-0.692	0.782
C6	0.000	1.384	-0.782
C7	-1.199	-0.692	-0.782
C8	1.198	-0.692	-0.782
H9	0.884	1.892	1.184
H10	-0.886	1.890	1.183
H11	1.196	-1.711	1.184
H12	2.080	-0.178	1.183
H13	-2.080	-0.180	1.184
H14	-1.194	-1.713	1.183
H15	-0.884	1.892	-1.184
H16	0.886	1.890	-1.183
H17	-1.196	-1.711	-1.184
H18	-2.080	-0.178	-1.183
H19	2.080	-0.180	-1.184
H20	1.194	-1.713	-1.183

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5764	1.4734	1.4734	1.4734	2.4902	2.4902	2.4902	2.0906	2.0903	2.0906	2.0903	2.0906	2.0903	3.2357	3.2346	3.2357	3.2346	3.2357	3.2346
N2	2.5764		2.4902	2.4902	2.4902	1.4734	1.4734	1.4734	3.2357	3.2346	3.2357	3.2346	3.2357	3.2346	2.0906	2.0903	2.0906	2.0903	2.0906	2.0903
C3	1.4734	2.4902		2.3968	2.3968	1.5642	2.8617	2.8624	1.0961	1.0961	3.3427	2.6319	2.6330	3.3425	2.2142	2.2141	3.8567	3.2593	3.2617	3.8566
C4	1.4734	2.4902	2.3968		2.3968	2.8617	2.8624	1.5642	2.6330	3.3425	1.0961	1.0961	3.3427	2.6319	3.8567	3.2593	3.2617	3.8566	2.2142	2.2141
C5	1.4734	2.4902	2.3968	2.3968		2.8624	1.5642	2.8617	3.3427	2.6319	2.6330	3.3425	1.0961	1.0961	3.2617	3.8566	2.2142	2.2141	3.8567	3.2593
C6	2.4902	1.4734	1.5642	2.8617	2.8624		2.3968	2.3968	2.2142	2.2141	3.8567	3.2593	3.2617	3.8566	1.0961	1.0961	3.3427	2.6319	2.6330	3.3425
C7	2.4902	1.4734	2.8617	2.8624	1.5642	2.3968		2.3968	3.8567	3.2593	3.2617	3.8566	2.2142	2.2141	2.6330	3.3425	1.0961	1.0961	3.3427	2.6319
C8	2.4902	1.4734	2.8624	1.5642	2.8617	2.3968	2.3968		3.2617	3.8566	2.2142	2.2141	3.8567	3.2593	3.3427	2.6319	2.6330	3.3425	1.0961	1.0961
H9	2.0906	3.2357	1.0961	2.6330	3.3427	2.2142	3.8567	3.2617		1.7702	3.6166	2.3900	3.6166	4.1603	2.9546	2.3662	4.7867	4.3205	3.3655	4.3226
H10	2.0903	3.2346	1.0961	3.3425	2.6319	2.2141	3.2593	3.8566	1.7702		4.1603	3.6159	2.3900	3.6159	2.3662	2.9555	4.3205	3.3608	4.3226	4.7854
H11	2.0906	3.2357	3.3427	1.0961	2.6330	3.8567	3.2617	2.2142	3.6166	4.1603		1.7702	3.6166	2.3900	4.7867	4.3205	3.3655	4.3226	2.9546	2.3662
H12	2.0903	3.2346	2.6319	1.0961	3.3425	3.2593	3.8566	2.2141	2.3900	3.6159	1.7702		4.1603	3.6159	4.3205	3.3608	4.3226	4.7854	2.3662	2.9555
H13	2.0906	3.2357	2.6330	3.3427	1.0961	3.2617	2.2142	3.8567	3.6166	2.3900	3.6166	4.1603		1.7702	3.3655	4.3226	2.9546	2.3662	4.7867	4.3205
H14	2.0903	3.2346	3.3425	2.6319	1.0961	3.8566	2.2141	3.2593	4.1603	3.6159	2.3900	3.6159	1.7702		4.3226	4.7854	2.3662	2.9555	4.3205	3.3608
H15	3.2357	2.0906	2.2142	3.8567	3.2617	1.0961	2.6330	3.3427	2.9546	2.3662	4.7867	4.3205	3.3655	4.3226		1.7702	3.6166	2.3900	3.6166	4.1603
H16	3.2346	2.0903	2.2141	3.2593	3.8566	1.0961	3.3425	2.6319	2.3662	2.9555	4.3205	3.3608	4.3226	4.7854	1.7702		4.1603	3.6159	2.3900	3.6159
H17	3.2357	2.0906	3.8567	3.2617	2.2142	3.3427	1.0961	2.6330	4.7867	4.3205	3.3655	4.3226	2.9546	2.3662	3.6166	4.1603		1.7702	3.6166	2.3900
H18	3.2346	2.0903	3.2593	3.8566	2.2141	2.6319	1.0961	3.3425	4.3205	3.3608	4.3226	4.7854	2.3662	2.9555	2.3900	3.6159	1.7702		4.1603	3.6159
H19	3.2357	2.0906	3.2617	2.2142	3.8567	2.6330	3.3427	1.0961	3.3655	4.3226	2.9546	2.3662	4.7867	4.3205	3.6166	2.3900	3.6166	4.1603		1.7702
H20	3.2346	2.0903	3.8566	2.2141	3.2593	3.3425	2.6319	1.0961	4.3226	4.7854	2.3662	2.9555	4.3205	3.3608	4.1603	3.6159	2.3900	3.6159	1.7702

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.019	N1	C3	H9	108.109
N1	C3	H10	108.077	N1	C4	C8	110.019
N1	C4	H11	108.109	N1	C4	H12	108.077
N1	C5	C7	110.019	N1	C5	H13	108.109
N1	C5	H14	108.077	N2	C6	C3	110.019
N2	C6	H15	108.109	N2	C6	H16	108.077
N2	C7	C5	110.019	N2	C7	H17	108.109
N2	C7	H18	108.077	N2	C8	C4	110.019
N2	C8	H19	108.109	N2	C8	H20	108.077
C3	N1	C4	108.918	C3	N1	C5	108.917
C3	C6	H15	111.454	C3	C6	H16	111.446
C4	N1	C5	108.918	C4	C8	H19	111.454
C4	C8	H20	111.446	C5	C6	H15	101.458
C5	C6	H16	150.916	C6	N2	C7	108.918
C6	N2	C8	108.917	C6	C3	H9	111.454
C6	C3	H10	111.446	C7	N2	C8	108.918
C7	C5	H13	111.454	C7	C5	H14	111.446
C8	C4	H11	111.454	C8	C4	H12	111.446
H9	C3	H10	107.600	H11	C4	H12	107.600
H13	C5	H14	107.600	H15	C6	H16	107.600
H17	C7	H18	107.600	H19	C8	H20	107.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	N	-0.733
2	N	-0.733
3	C	0.020
4	C	0.020
5	C	0.020
6	C	0.020
7	C	0.020
8	C	0.020
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112
20	H	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.634	0.000	0.000
y	0.000	-47.634	0.000
z	0.000	0.000	-58.353

Traceless
	x	y	z
x	5.360	0.000	0.000
y	0.000	5.360	0.000
z	0.000	0.000	-10.719

Polar
3z²-r²	-21.439
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.123	0.000	0.000
y	0.000	13.125	0.000
z	0.000	0.000	12.611

<r²> (average value of r²) Å²

<r²>	215.273
(<r²>)^1/2	14.672

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)