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/TZVP

	hartrees
Energy at 0K	-345.220471
Energy at 298.15K	-345.237381
HF Energy	-345.220471
Nuclear repulsion energy	423.585766

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2986	2943	0.00
2	A₁'	1467	1446	0.00
3	A₁'	1325	1306	0.00
4	A₁'	927	914	0.00
5	A₁'	786	774	0.00
6	A₁'	590	581	0.00
7	A₁"	3009	2966	0.00
8	A₁"	1237	1219	0.00
9	A₁"	1001	986	0.00
10	A₁"	52	52	0.00
11	A₂'	3031	2988	0.00
12	A₂'	1176	1159	0.00
13	A₂'	798	787	0.00
14	A₂"	2973	2930	136.69
15	A₂"	1462	1441	6.26
16	A₂"	1351	1332	5.69
17	A₂"	975	961	15.16
18	A₂"	731	721	60.50
19	E'	3038	2994	115.30
19	E'	3038	2994	115.29
20	E'	2978	2935	142.66
20	E'	2978	2935	142.65
21	E'	1462	1441	10.73
21	E'	1462	1441	10.73
22	E'	1298	1279	0.06
22	E'	1298	1279	0.06
23	E'	1036	1021	42.51
23	E'	1036	1021	42.50
24	E'	866	853	2.83
24	E'	866	853	2.82
25	E'	813	801	4.53
25	E'	813	801	4.54
26	E'	420	414	0.00
26	E'	420	414	0.00
27	E"	3013	2969	0.00
27	E"	3013	2969	0.00
28	E"	2970	2928	0.00
28	E"	2970	2928	0.00
29	E"	1451	1430	0.00
29	E"	1451	1430	0.00
30	E"	1326	1307	7.59
30	E"	1326	1307	7.59
31	E"	1308	1289	0.00
31	E"	1308	1289	0.00
32	E"	1298	1279	0.00
32	E"	1298	1279	0.00
33	E"	1175	1158	0.00
33	E"	1175	1158	0.00
34	E"	1005	990	0.00
34	E"	1005	990	0.00
35	E"	574	566	0.00
35	E"	574	566	0.00
36	E"	328	324	0.00
36	E"	328	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39296.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 38730.4 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/TZVP

A	B	C
0.08836	0.08306	0.08306

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

Geometric Data calculated at B97D3/TZVP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	0.000	1.384	0.783
C4	1.199	-0.692	0.783
C5	-1.199	-0.692	0.783
C6	0.000	1.384	-0.783
C7	-1.199	-0.692	-0.783
C8	1.199	-0.692	-0.783
H9	0.886	1.892	1.183
H10	-0.886	1.892	1.183
H11	1.195	-1.713	1.183
H12	2.082	-0.179	1.183
H13	-2.082	-0.179	1.183
H14	-1.195	-1.713	1.183
H15	-0.886	1.892	-1.183
H16	0.886	1.892	-1.183
H17	-1.195	-1.713	-1.183
H18	-2.082	-0.179	-1.183
H19	2.082	-0.179	-1.183
H20	1.195	-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		2.5783	1.4741	1.4741	1.4741	2.4918	2.4918	2.4918	2.0919	2.0919	2.0919	2.0919	2.0919	2.0919	3.2369	3.2369	3.2369	3.2369	3.2369	3.2369
N2	2.5783		2.4918	2.4918	2.4918	1.4741	1.4741	1.4741	3.2369	3.2369	3.2369	3.2369	3.2369	3.2369	2.0919	2.0919	2.0919	2.0919	2.0919	2.0919
C3	1.4741	2.4918		2.3978	2.3978	1.5653	2.8635	2.8635	1.0970	1.0970	3.3445	2.6337	2.6337	3.3445	2.2153	2.2153	3.8588	3.2620	3.2620	3.8588
C4	1.4741	2.4918	2.3978		2.3978	2.8635	2.8635	1.5653	2.6337	3.3445	1.0970	1.0970	3.3445	2.6337	3.8588	3.2620	3.2620	3.8588	2.2153	2.2153
C5	1.4741	2.4918	2.3978	2.3978		2.8635	1.5653	2.8635	3.3445	2.6337	2.6337	3.3445	1.0970	1.0970	3.2620	3.8588	2.2153	2.2153	3.8588	3.2620
C6	2.4918	1.4741	1.5653	2.8635	2.8635		2.3978	2.3978	2.2153	2.2153	3.8588	3.2620	3.2620	3.8588	1.0970	1.0970	3.3445	2.6337	2.6337	3.3445
C7	2.4918	1.4741	2.8635	2.8635	1.5653	2.3978		2.3978	3.8588	3.2620	3.2620	3.8588	2.2153	2.2153	2.6337	3.3445	1.0970	1.0970	3.3445	2.6337
C8	2.4918	1.4741	2.8635	1.5653	2.8635	2.3978	2.3978		3.2620	3.8588	2.2153	2.2153	3.8588	3.2620	3.3445	2.6337	2.6337	3.3445	1.0970	1.0970
H9	2.0919	3.2369	1.0970	2.6337	3.3445	2.2153	3.8588	3.2620		1.7722	3.6187	2.3910	3.6187	4.1632	2.9565	2.3665	4.7888	4.3238	3.3641	4.3238
H10	2.0919	3.2369	1.0970	3.3445	2.6337	2.2153	3.2620	3.8588	1.7722		4.1632	3.6187	2.3910	3.6187	2.3665	2.9565	4.3238	3.3641	4.3238	4.7888
H11	2.0919	3.2369	3.3445	1.0970	2.6337	3.8588	3.2620	2.2153	3.6187	4.1632		1.7722	3.6187	2.3910	4.7888	4.3238	3.3641	4.3238	2.9565	2.3665
H12	2.0919	3.2369	2.6337	1.0970	3.3445	3.2620	3.8588	2.2153	2.3910	3.6187	1.7722		4.1632	3.6187	4.3238	3.3641	4.3238	4.7888	2.3665	2.9565
H13	2.0919	3.2369	2.6337	3.3445	1.0970	3.2620	2.2153	3.8588	3.6187	2.3910	3.6187	4.1632		1.7722	3.3641	4.3238	2.9565	2.3665	4.7888	4.3238
H14	2.0919	3.2369	3.3445	2.6337	1.0970	3.8588	2.2153	3.2620	4.1632	3.6187	2.3910	3.6187	1.7722		4.3238	4.7888	2.3665	2.9565	4.3238	3.3641
H15	3.2369	2.0919	2.2153	3.8588	3.2620	1.0970	2.6337	3.3445	2.9565	2.3665	4.7888	4.3238	3.3641	4.3238		1.7722	3.6187	2.3910	3.6187	4.1632
H16	3.2369	2.0919	2.2153	3.2620	3.8588	1.0970	3.3445	2.6337	2.3665	2.9565	4.3238	3.3641	4.3238	4.7888	1.7722		4.1632	3.6187	2.3910	3.6187
H17	3.2369	2.0919	3.8588	3.2620	2.2153	3.3445	1.0970	2.6337	4.7888	4.3238	3.3641	4.3238	2.9565	2.3665	3.6187	4.1632		1.7722	3.6187	2.3910
H18	3.2369	2.0919	3.2620	3.8588	2.2153	2.6337	1.0970	3.3445	4.3238	3.3641	4.3238	4.7888	2.3665	2.9565	2.3910	3.6187	1.7722		4.1632	3.6187
H19	3.2369	2.0919	3.2620	2.2153	3.8588	2.6337	3.3445	1.0970	3.3641	4.3238	2.9565	2.3665	4.7888	4.3238	3.6187	2.3910	3.6187	4.1632		1.7722
H20	3.2369	2.0919	3.8588	2.2153	3.2620	3.3445	2.6337	1.0970	4.3238	4.7888	2.3665	2.9565	4.3238	3.3641	4.1632	3.6187	2.3910	3.6187	1.7722

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.095	N1	C3	H9	108.008
N1	C3	H10	108.008	N1	C4	C8	110.095
N1	C4	H11	108.008	N1	C4	H12	108.008
N1	C5	C7	110.095	N1	C5	H13	108.008
N1	C5	H14	108.008	N2	C6	C3	110.095
N2	C6	H15	108.008	N2	C6	H16	108.008
N2	C7	C5	110.095	N2	C7	H17	108.008
N2	C7	H18	108.008	N2	C8	C4	110.095
N2	C8	H19	108.008	N2	C8	H20	108.008
C3	N1	C4	108.841	C3	N1	C5	108.841
C3	C6	H15	111.417	C3	C6	H16	111.417
C4	N1	C5	108.841	C4	C8	H19	111.417
C4	C8	H20	111.417	C5	C6	H15	101.362
C5	C6	H16	150.857	C6	N2	C7	108.841
C6	N2	C8	108.841	C6	C3	H9	111.417
C6	C3	H10	111.417	C7	N2	C8	108.841
C7	C5	H13	111.417	C7	C5	H14	111.417
C8	C4	H11	111.417	C8	C4	H12	111.417
H9	C3	H10	107.758	H11	C4	H12	107.758
H13	C5	H14	107.758	H15	C6	H16	107.758
H17	C7	H18	107.758	H19	C8	H20	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.095
2	N	-0.095
3	C	-0.192
4	C	-0.192
5	C	-0.192
6	C	-0.192
7	C	-0.192
8	C	-0.192
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	-47.339	0.000	0.000
y	0.000	-47.339	0.000
z	0.000	0.000	-58.536

Traceless
	x	y	z
x	5.599	0.000	0.000
y	0.000	5.599	0.000
z	0.000	0.000	-11.197

Polar
3z²-r²	-22.394
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	12.510	0.000	0.000
y	0.000	12.511	0.000
z	0.000	0.000	11.535

<r²> (average value of r²) Å²

<r²>	215.392
(<r²>)^1/2	14.676

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-345.220460
Energy at 298.15K	-345.237304
HF Energy	-345.220460
Nuclear repulsion energy	423.551918

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2966	0.00
2	A₁	2986	2943	0.00
3	A₁	1467	1446	0.00
4	A₁	1326	1307	0.01
5	A₁	1237	1219	0.00
6	A₁	999	985	0.00
7	A₁	928	915	0.00
8	A₁	785	774	0.00
9	A₁	590	582	0.00
10	A₁	25	25	0.00
11	A₂	3031	2987	0.01
12	A₂	2973	2930	136.83
13	A₂	1462	1441	6.15
14	A₂	1351	1332	5.87
15	A₂	1174	1157	0.00
16	A₂	975	961	15.30
17	A₂	795	784	0.01
18	A₂	731	720	60.09
19	E	3038	2994	115.12
19	E	3038	2994	115.11
20	E	3012	2969	0.03
20	E	3012	2969	0.03
21	E	2978	2936	142.39
21	E	2978	2936	142.38
22	E	2971	2928	0.01
22	E	2971	2928	0.01
23	E	1462	1441	10.75
23	E	1462	1441	10.75
24	E	1450	1430	0.00
24	E	1450	1430	0.00
25	E	1325	1306	7.48
25	E	1325	1306	7.49
26	E	1308	1289	0.00
26	E	1308	1289	0.00
27	E	1299	1280	0.05
27	E	1299	1280	0.05
28	E	1298	1279	0.01
28	E	1298	1279	0.01
29	E	1175	1158	0.00
29	E	1175	1158	0.00
30	E	1035	1020	42.02
30	E	1035	1020	42.01
31	E	1004	989	0.01
31	E	1004	989	0.01
32	E	866	854	2.85
32	E	866	854	2.85
33	E	812	800	4.68
33	E	812	800	4.68
34	E	573	565	0.00
34	E	573	565	0.00
35	E	418	412	0.00
35	E	418	412	0.00
36	E	325	321	0.00
36	E	325	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39271.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 38706.3 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/TZVP

A	B	C
0.08835	0.08304	0.08304

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

Geometric Data calculated at B97D3/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	-0.001	1.384	0.782
C4	1.199	-0.692	0.782
C5	-1.199	-0.693	0.782
C6	0.001	1.384	-0.782
C7	-1.199	-0.692	-0.782
C8	1.199	-0.693	-0.782
H9	0.884	1.893	1.185
H10	-0.887	1.891	1.184
H11	1.197	-1.712	1.185
H12	2.081	-0.178	1.184
H13	-2.082	-0.181	1.185
H14	-1.195	-1.714	1.184
H15	-0.884	1.893	-1.185
H16	0.887	1.891	-1.184
H17	-1.197	-1.712	-1.185
H18	-2.081	-0.178	-1.184
H19	2.082	-0.181	-1.185
H20	1.195	-1.714	-1.184

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		2.5794	1.4745	1.4745	1.4745	2.4920	2.4920	2.4920	2.0920	2.0917	2.0920	2.0917	2.0920	2.0917	3.2387	3.2375	3.2387	3.2375	3.2387	3.2375
N2	2.5794		2.4920	2.4920	2.4920	1.4745	1.4745	1.4745	3.2387	3.2375	3.2387	3.2375	3.2387	3.2375	2.0920	2.0917	2.0920	2.0917	2.0920	2.0917
C3	1.4745	2.4920		2.3980	2.3980	1.5646	2.8629	2.8637	1.0970	1.0970	3.3447	2.6337	2.6350	3.3445	2.2157	2.2156	3.8590	3.2613	3.2643	3.8590
C4	1.4745	2.4920	2.3980		2.3980	2.8629	2.8637	1.5646	2.6350	3.3445	1.0970	1.0970	3.3447	2.6337	3.8590	3.2613	3.2643	3.8590	2.2157	2.2156
C5	1.4745	2.4920	2.3980	2.3980		2.8637	1.5646	2.8629	3.3447	2.6337	2.6350	3.3445	1.0970	1.0970	3.2643	3.8590	2.2157	2.2156	3.8590	3.2613
C6	2.4920	1.4745	1.5646	2.8629	2.8637		2.3980	2.3980	2.2157	2.2156	3.8590	3.2613	3.2643	3.8590	1.0970	1.0970	3.3447	2.6337	2.6350	3.3445
C7	2.4920	1.4745	2.8629	2.8637	1.5646	2.3980		2.3980	3.8590	3.2613	3.2643	3.8590	2.2157	2.2156	2.6350	3.3445	1.0970	1.0970	3.3447	2.6337
C8	2.4920	1.4745	2.8637	1.5646	2.8629	2.3980	2.3980		3.2643	3.8590	2.2157	2.2156	3.8590	3.2613	3.3447	2.6337	2.6350	3.3445	1.0970	1.0970
H9	2.0920	3.2387	1.0970	2.6350	3.3447	2.2157	3.8590	3.2643		1.7708	3.6189	2.3922	3.6189	4.1629	2.9567	2.3685	4.7903	4.3235	3.3692	4.3261
H10	2.0917	3.2375	1.0970	3.3445	2.6337	2.2156	3.2613	3.8590	1.7708		4.1629	3.6182	2.3922	3.6182	2.3685	2.9578	4.3235	3.3635	4.3261	4.7888
H11	2.0920	3.2387	3.3447	1.0970	2.6350	3.8590	3.2643	2.2157	3.6189	4.1629		1.7708	3.6189	2.3922	4.7903	4.3235	3.3692	4.3261	2.9567	2.3685
H12	2.0917	3.2375	2.6337	1.0970	3.3445	3.2613	3.8590	2.2156	2.3922	3.6182	1.7708		4.1629	3.6182	4.3235	3.3635	4.3261	4.7888	2.3685	2.9578
H13	2.0920	3.2387	2.6350	3.3447	1.0970	3.2643	2.2157	3.8590	3.6189	2.3922	3.6189	4.1629		1.7708	3.3692	4.3261	2.9567	2.3685	4.7903	4.3235
H14	2.0917	3.2375	3.3445	2.6337	1.0970	3.8590	2.2156	3.2613	4.1629	3.6182	2.3922	3.6182	1.7708		4.3261	4.7888	2.3685	2.9578	4.3235	3.3635
H15	3.2387	2.0920	2.2157	3.8590	3.2643	1.0970	2.6350	3.3447	2.9567	2.3685	4.7903	4.3235	3.3692	4.3261		1.7708	3.6189	2.3922	3.6189	4.1629
H16	3.2375	2.0917	2.2156	3.2613	3.8590	1.0970	3.3445	2.6337	2.3685	2.9578	4.3235	3.3635	4.3261	4.7888	1.7708		4.1629	3.6182	2.3922	3.6182
H17	3.2387	2.0920	3.8590	3.2643	2.2157	3.3447	1.0970	2.6350	4.7903	4.3235	3.3692	4.3261	2.9567	2.3685	3.6189	4.1629		1.7708	3.6189	2.3922
H18	3.2375	2.0917	3.2613	3.8590	2.2156	2.6337	1.0970	3.3445	4.3235	3.3635	4.3261	4.7888	2.3685	2.9578	2.3922	3.6182	1.7708		4.1629	3.6182
H19	3.2387	2.0920	3.2643	2.2157	3.8590	2.6350	3.3447	1.0970	3.3692	4.3261	2.9567	2.3685	4.7903	4.3235	3.6189	2.3922	3.6189	4.1629		1.7708
H20	3.2375	2.0917	3.8590	2.2156	3.2613	3.3445	2.6337	1.0970	4.3261	4.7888	2.3685	2.9578	4.3235	3.3635	4.1629	3.6182	2.3922	3.6182	1.7708

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.127	N1	C3	H9	107.988
N1	C3	H10	107.959	N1	C4	C8	110.127
N1	C4	H11	107.988	N1	C4	H12	107.959
N1	C5	C7	110.127	N1	C5	H13	107.988
N1	C5	H14	107.959	N2	C6	C3	110.127
N2	C6	H15	107.988	N2	C6	H16	107.959
N2	C7	C5	110.127	N2	C7	H17	107.988
N2	C7	H18	107.959	N2	C8	C4	110.127
N2	C8	H19	107.988	N2	C8	H20	107.959
C3	N1	C4	108.808	C3	N1	C5	108.808
C3	C6	H15	111.498	C3	C6	H16	111.492
C4	N1	C5	108.808	C4	C8	H19	111.498
C4	C8	H20	111.492	C5	C6	H15	101.488
C5	C6	H16	150.855	C6	N2	C7	108.808
C6	N2	C8	108.808	C6	C3	H9	111.498
C6	C3	H10	111.492	C7	N2	C8	108.808
C7	C5	H13	111.498	C7	C5	H14	111.492
C8	C4	H11	111.498	C8	C4	H12	111.492
H9	C3	H10	107.630	H11	C4	H12	107.630
H13	C5	H14	107.630	H15	C6	H16	107.630
H17	C7	H18	107.630	H19	C8	H20	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.096
2	N	-0.096
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	C	-0.191
8	C	-0.191
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	-47.339	0.000	0.000
y	0.000	-47.339	0.000
z	0.000	0.000	-58.519

Traceless
	x	y	z
x	5.590	0.000	0.000
y	0.000	5.590	0.000
z	0.000	0.000	-11.180

Polar
3z²-r²	-22.360
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	12.506	0.000	0.000
y	0.000	12.508	0.000
z	0.000	0.000	11.535

<r²> (average value of r²) Å²

<r²>	215.425
(<r²>)^1/2	14.677

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)