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 B3LYP/6-31G

	hartrees
Energy at 0K	-345.220481
Energy at 298.15K	-345.237633
Nuclear repulsion energy	420.446113

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3067	2950	0.00
2	A₁'	1535	1476	0.00
3	A₁'	1357	1305	0.00
4	A₁'	942	906	0.00
5	A₁'	793	763	0.00
6	A₁'	605	582	0.00
7	A₁"	3092	2974	0.00
8	A₁"	1283	1234	0.00
9	A₁"	1041	1001	0.00
10	A₁"	118	114	0.00
11	A₂'	3113	2995	0.00
12	A₂'	1207	1162	0.00
13	A₂'	825	794	0.00
14	A₂"	3052	2936	122.34
15	A₂"	1531	1473	5.72
16	A₂"	1398	1345	1.74
17	A₂"	993	955	19.23
18	A₂"	709	682	69.04
19	E'	3123	3004	90.57
19	E'	3123	3004	90.55
20	E'	3058	2941	105.43
20	E'	3058	2941	105.47
21	E'	1528	1470	13.22
21	E'	1528	1470	13.23
22	E'	1364	1312	5.59
22	E'	1364	1312	5.59
23	E'	1338	1287	0.16
23	E'	1338	1287	0.16
24	E'	1056	1016	33.33
24	E'	1056	1016	33.34
25	E'	892	858	2.79
25	E'	892	858	2.79
26	E'	841	809	7.50
26	E'	841	809	7.50
27	E'	426	410	0.03
27	E'	426	410	0.03
28	E"	3096	2979	0.00
28	E"	3096	2979	0.00
29	E"	3049	2933	0.00
29	E"	3049	2933	0.00
30	E"	1521	1463	0.00
30	E"	1521	1463	0.00
31	E"	1367	1315	0.00
31	E"	1367	1315	0.00
32	E"	1343	1292	0.00
32	E"	1343	1292	0.00
33	E"	1221	1174	0.00
33	E"	1221	1174	0.00
34	E"	1023	984	0.00
34	E"	1023	984	0.00
35	E"	587	565	0.00
35	E"	587	565	0.00
36	E"	337	324	0.00
36	E"	337	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40498.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 38959.2 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 B3LYP/6-31G

A	B	C
0.08612	0.08205	0.08205

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.282
N2	0.000	0.000	-1.282
C3	0.000	1.406	0.785
C4	1.217	-0.703	0.785
C5	-1.217	-0.703	0.785
C6	0.000	1.406	-0.785
C7	-1.217	-0.703	-0.785
C8	1.217	-0.703	-0.785
H9	0.885	1.908	1.191
H10	-0.885	1.908	1.191
H11	1.210	-1.720	1.191
H12	2.095	-0.187	1.191
H13	-2.095	-0.187	1.191
H14	-1.210	-1.720	1.191
H15	-0.885	1.908	-1.191
H16	0.885	1.908	-1.191
H17	-1.210	-1.720	-1.191
H18	-2.095	-0.187	-1.191
H19	2.095	-0.187	-1.191
H20	1.210	-1.720	-1.191

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		2.5639	1.4908	1.4908	1.4908	2.4999	2.4999	2.4999	2.1049	2.1049	2.1049	2.1049	2.1049	2.1049	3.2465	3.2465	3.2465	3.2465	3.2465	3.2465
N2	2.5639		2.4999	2.4999	2.4999	1.4908	1.4908	1.4908	3.2465	3.2465	3.2465	3.2465	3.2465	3.2465	2.1049	2.1049	2.1049	2.1049	2.1049	2.1049
C3	1.4908	2.4999		2.4346	2.4346	1.5707	2.8973	2.8973	1.0955	1.0955	3.3763	2.6627	2.6627	3.3763	2.2232	2.2232	3.8913	3.2913	3.2913	3.8913
C4	1.4908	2.4999	2.4346		2.4346	2.8973	2.8973	1.5707	2.6627	3.3763	1.0955	1.0955	3.3763	2.6627	3.8913	3.2913	3.2913	3.8913	2.2232	2.2232
C5	1.4908	2.4999	2.4346	2.4346		2.8973	1.5707	2.8973	3.3763	2.6627	2.6627	3.3763	1.0955	1.0955	3.2913	3.8913	2.2232	2.2232	3.8913	3.2913
C6	2.4999	1.4908	1.5707	2.8973	2.8973		2.4346	2.4346	2.2232	2.2232	3.8913	3.2913	3.2913	3.8913	1.0955	1.0955	3.3763	2.6627	2.6627	3.3763
C7	2.4999	1.4908	2.8973	2.8973	1.5707	2.4346		2.4346	3.8913	3.2913	3.2913	3.8913	2.2232	2.2232	2.6627	3.3763	1.0955	1.0955	3.3763	2.6627
C8	2.4999	1.4908	2.8973	1.5707	2.8973	2.4346	2.4346		3.2913	3.8913	2.2232	2.2232	3.8913	3.2913	3.3763	2.6627	2.6627	3.3763	1.0955	1.0955
H9	2.1049	3.2465	1.0955	2.6627	3.3763	2.2232	3.8913	3.2913		1.7700	3.6425	2.4192	3.6425	4.1892	2.9683	2.3828	4.8195	4.3526	3.3956	4.3526
H10	2.1049	3.2465	1.0955	3.3763	2.6627	2.2232	3.2913	3.8913	1.7700		4.1892	3.6425	2.4192	3.6425	2.3828	2.9683	4.3526	3.3956	4.3526	4.8195
H11	2.1049	3.2465	3.3763	1.0955	2.6627	3.8913	3.2913	2.2232	3.6425	4.1892		1.7700	3.6425	2.4192	4.8195	4.3526	3.3956	4.3526	2.9683	2.3828
H12	2.1049	3.2465	2.6627	1.0955	3.3763	3.2913	3.8913	2.2232	2.4192	3.6425	1.7700		4.1892	3.6425	4.3526	3.3956	4.3526	4.8195	2.3828	2.9683
H13	2.1049	3.2465	2.6627	3.3763	1.0955	3.2913	2.2232	3.8913	3.6425	2.4192	3.6425	4.1892		1.7700	3.3956	4.3526	2.9683	2.3828	4.8195	4.3526
H14	2.1049	3.2465	3.3763	2.6627	1.0955	3.8913	2.2232	3.2913	4.1892	3.6425	2.4192	3.6425	1.7700		4.3526	4.8195	2.3828	2.9683	4.3526	3.3956
H15	3.2465	2.1049	2.2232	3.8913	3.2913	1.0955	2.6627	3.3763	2.9683	2.3828	4.8195	4.3526	3.3956	4.3526		1.7700	3.6425	2.4192	3.6425	4.1892
H16	3.2465	2.1049	2.2232	3.2913	3.8913	1.0955	3.3763	2.6627	2.3828	2.9683	4.3526	3.3956	4.3526	4.8195	1.7700		4.1892	3.6425	2.4192	3.6425
H17	3.2465	2.1049	3.8913	3.2913	2.2232	3.3763	1.0955	2.6627	4.8195	4.3526	3.3956	4.3526	2.9683	2.3828	3.6425	4.1892		1.7700	3.6425	2.4192
H18	3.2465	2.1049	3.2913	3.8913	2.2232	2.6627	1.0955	3.3763	4.3526	3.3956	4.3526	4.8195	2.3828	2.9683	2.4192	3.6425	1.7700		4.1892	3.6425
H19	3.2465	2.1049	3.2913	2.2232	3.8913	2.6627	3.3763	1.0955	3.3956	4.3526	2.9683	2.3828	4.8195	4.3526	3.6425	2.4192	3.6425	4.1892		1.7700
H20	3.2465	2.1049	3.8913	2.2232	3.2913	3.3763	2.6627	1.0955	4.3526	4.8195	2.3828	2.9683	4.3526	3.3956	4.1892	3.6425	2.4192	3.6425	1.7700

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.458	N1	C3	H9	107.977
N1	C3	H10	107.977	N1	C4	C8	109.458
N1	C4	H11	107.977	N1	C4	H12	107.977
N1	C5	C7	109.458	N1	C5	H13	107.977
N1	C5	H14	107.977	N2	C6	C3	109.458
N2	C6	H15	107.977	N2	C6	H16	107.977
N2	C7	C5	109.458	N2	C7	H17	107.977
N2	C7	H18	107.977	N2	C8	C4	109.458
N2	C8	H19	107.977	N2	C8	H20	107.977
C3	N1	C4	109.485	C3	N1	C5	109.485
C3	C6	H15	111.755	C3	C6	H16	111.755
C4	N1	C5	109.485	C4	C8	H19	111.755
C4	C8	H20	111.755	C5	C6	H15	101.246
C5	C6	H16	150.909	C6	N2	C7	109.485
C6	N2	C8	109.485	C6	C3	H9	111.755
C6	C3	H10	111.755	C7	N2	C8	109.485
C7	C5	H13	111.755	C7	C5	H14	111.755
C8	C4	H11	111.755	C8	C4	H12	111.755
H9	C3	H10	107.771	H11	C4	H12	107.771
H13	C5	H14	107.771	H15	C6	H16	107.771
H17	C7	H18	107.771	H19	C8	H20	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.401
2	N	-0.401
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	C	-0.145
8	C	-0.145
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.139
20	H	0.139

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	-46.424	0.000	0.000
y	0.000	-46.424	0.000
z	0.000	0.000	-59.008

Traceless
	x	y	z
x	6.292	0.000	0.000
y	0.000	6.292	0.000
z	0.000	0.000	-12.584

Polar
3z²-r²	-25.168
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	10.962	0.000	0.000
y	0.000	10.962	0.000
z	0.000	0.000	9.226

<r²> (average value of r²) Å²

<r²>	218.056
(<r²>)^1/2	14.767

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-345.220475
Energy at 298.15K	-345.237612
HF Energy	-345.220475
Nuclear repulsion energy	420.441484

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2975	0.00
2	A₁	3067	2950	0.00
3	A₁	1536	1477	0.00
4	A₁	1357	1305	0.00
5	A₁	1283	1234	0.00
6	A₁	1040	1000	0.00
7	A₁	941	906	0.00
8	A₁	793	763	0.00
9	A₁	605	582	0.00
10	A₁	112	108	0.00
11	A₂	3114	2995	0.00
12	A₂	3052	2936	122.33
13	A₂	1532	1473	5.73
14	A₂	1398	1345	1.75
15	A₂	1207	1161	0.00
16	A₂	993	955	19.29
17	A₂	824	793	0.00
18	A₂	709	682	68.97
19	E	3123	3004	90.36
19	E	3123	3004	90.34
20	E	3097	2979	0.01
20	E	3097	2979	0.01
21	E	3058	2942	105.59
21	E	3058	2942	105.63
22	E	3049	2934	0.00
22	E	3049	2934	0.00
23	E	1528	1470	13.24
23	E	1528	1470	13.23
24	E	1521	1463	0.00
24	E	1521	1463	0.00
25	E	1366	1314	0.01
25	E	1366	1314	0.01
26	E	1364	1312	5.54
26	E	1364	1312	5.54
27	E	1343	1292	0.00
27	E	1343	1292	0.00
28	E	1338	1287	0.16
28	E	1338	1287	0.16
29	E	1221	1175	0.00
29	E	1221	1175	0.00
30	E	1056	1016	33.32
30	E	1056	1016	33.32
31	E	1022	983	0.00
31	E	1022	983	0.00
32	E	892	858	2.75
32	E	892	858	2.75
33	E	842	810	7.58
33	E	842	810	7.58
34	E	587	564	0.00
34	E	587	564	0.00
35	E	426	410	0.03
35	E	426	410	0.03
36	E	336	323	0.00
36	E	336	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40492.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 38953.9 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 B3LYP/6-31G

A	B	C
0.08612	0.08204	0.08204

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.282
N2	0.000	0.000	-1.282
C3	-0.001	1.406	0.785
C4	1.218	-0.702	0.785
C5	-1.217	-0.704	0.785
C6	0.001	1.406	-0.785
C7	-1.218	-0.702	-0.785
C8	1.217	-0.704	-0.785
H9	0.882	1.910	1.193
H10	-0.888	1.906	1.190
H11	1.213	-1.718	1.193
H12	2.095	-0.184	1.190
H13	-2.095	-0.191	1.193
H14	-1.207	-1.722	1.190
H15	-0.882	1.910	-1.193
H16	0.888	1.906	-1.190
H17	-1.213	-1.718	-1.193
H18	-2.095	-0.184	-1.190
H19	2.095	-0.191	-1.193
H20	1.207	-1.722	-1.190

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		2.5641	1.4908	1.4908	1.4908	2.5000	2.5000	2.5000	2.1052	2.1048	2.1052	2.1048	2.1052	2.1048	3.2481	3.2451	3.2481	3.2451	3.2481	3.2451
N2	2.5641		2.5000	2.5000	2.5000	1.4908	1.4908	1.4908	3.2481	3.2451	3.2481	3.2451	3.2481	3.2451	2.1052	2.1048	2.1052	2.1048	2.1052	2.1048
C3	1.4908	2.5000		2.4346	2.4346	1.5707	2.8961	2.8985	1.0955	1.0955	3.3764	2.6615	2.6641	3.3762	2.2233	2.2231	3.8911	3.2877	3.2950	3.8914
C4	1.4908	2.5000	2.4346		2.4346	2.8961	2.8985	1.5707	2.6641	3.3762	1.0955	1.0955	3.3764	2.6615	3.8911	3.2877	3.2950	3.8914	2.2233	2.2231
C5	1.4908	2.5000	2.4346	2.4346		2.8985	1.5707	2.8961	3.3764	2.6615	2.6641	3.3762	1.0955	1.0955	3.2950	3.8914	2.2233	2.2231	3.8911	3.2877
C6	2.5000	1.4908	1.5707	2.8961	2.8985		2.4346	2.4346	2.2233	2.2231	3.8911	3.2877	3.2950	3.8914	1.0955	1.0955	3.3764	2.6615	2.6641	3.3762
C7	2.5000	1.4908	2.8961	2.8985	1.5707	2.4346		2.4346	3.8911	3.2877	3.2950	3.8914	2.2233	2.2231	2.6641	3.3762	1.0955	1.0955	3.3764	2.6615
C8	2.5000	1.4908	2.8985	1.5707	2.8961	2.4346	2.4346		3.2950	3.8914	2.2233	2.2231	3.8911	3.2877	3.3764	2.6615	2.6641	3.3762	1.0955	1.0955
H9	2.1052	3.2481	1.0955	2.6641	3.3764	2.2233	3.8911	3.2950		1.7699	3.6431	2.4194	3.6431	4.1894	2.9670	2.3826	4.8211	4.3495	3.4026	4.3557
H10	2.1048	3.2451	1.0955	3.3762	2.6615	2.2231	3.2877	3.8914	1.7699		4.1894	3.6421	2.4194	3.6421	2.3826	2.9692	4.3495	3.3888	4.3557	4.8179
H11	2.1052	3.2481	3.3764	1.0955	2.6641	3.8911	3.2950	2.2233	3.6431	4.1894		1.7699	3.6431	2.4194	4.8211	4.3495	3.4026	4.3557	2.9670	2.3826
H12	2.1048	3.2451	2.6615	1.0955	3.3762	3.2877	3.8914	2.2231	2.4194	3.6421	1.7699		4.1894	3.6421	4.3495	3.3888	4.3557	4.8179	2.3826	2.9692
H13	2.1052	3.2481	2.6641	3.3764	1.0955	3.2950	2.2233	3.8911	3.6431	2.4194	3.6431	4.1894		1.7699	3.4026	4.3557	2.9670	2.3826	4.8211	4.3496
H14	2.1048	3.2451	3.3762	2.6615	1.0955	3.8914	2.2231	3.2877	4.1894	3.6421	2.4194	3.6421	1.7699		4.3557	4.8179	2.3826	2.9692	4.3496	3.3888
H15	3.2481	2.1052	2.2233	3.8911	3.2950	1.0955	2.6641	3.3764	2.9670	2.3826	4.8211	4.3495	3.4026	4.3557		1.7699	3.6431	2.4194	3.6431	4.1894
H16	3.2451	2.1048	2.2231	3.2877	3.8914	1.0955	3.3762	2.6615	2.3826	2.9692	4.3495	3.3888	4.3557	4.8179	1.7699		4.1894	3.6421	2.4194	3.6421
H17	3.2481	2.1052	3.8911	3.2950	2.2233	3.3764	1.0955	2.6641	4.8211	4.3495	3.4026	4.3557	2.9670	2.3826	3.6431	4.1894		1.7699	3.6431	2.4194
H18	3.2451	2.1048	3.2877	3.8914	2.2231	2.6615	1.0955	3.3762	4.3495	3.3888	4.3557	4.8179	2.3826	2.9692	2.4194	3.6421	1.7699		4.1894	3.6421
H19	3.2481	2.1052	3.2950	2.2233	3.8911	2.6641	3.3764	1.0955	3.4026	4.3557	2.9670	2.3826	4.8211	4.3496	3.6431	2.4194	3.6431	4.1894		1.7699
H20	3.2451	2.1048	3.8914	2.2231	3.2877	3.3762	2.6615	1.0955	4.3557	4.8179	2.3826	2.9692	4.3496	3.3888	4.1894	3.6421	2.4194	3.6421	1.7699

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.462	N1	C3	H9	108.002
N1	C3	H10	107.966	N1	C4	C8	109.462
N1	C4	H11	108.002	N1	C4	H12	107.966
N1	C5	C7	109.462	N1	C5	H13	108.002
N1	C5	H14	107.966	N2	C6	C3	109.462
N2	C6	H15	108.002	N2	C6	H16	107.966
N2	C7	C5	109.462	N2	C7	H17	108.002
N2	C7	H18	107.966	N2	C8	C4	109.462
N2	C8	H19	108.002	N2	C8	H20	107.966
C3	N1	C4	109.481	C3	N1	C5	109.481
C3	C6	H15	111.757	C3	C6	H16	111.745
C4	N1	C5	109.481	C4	C8	H19	111.757
C4	C8	H20	111.745	C5	C6	H15	101.405
C5	C6	H16	150.758	C6	N2	C7	109.481
C6	N2	C8	109.481	C6	C3	H9	111.757
C6	C3	H10	111.745	C7	N2	C8	109.481
C7	C5	H13	111.757	C7	C5	H14	111.745
C8	C4	H11	111.757	C8	C4	H12	111.745
H9	C3	H10	107.763	H11	C4	H12	107.763
H13	C5	H14	107.763	H15	C6	H16	107.763
H17	C7	H18	107.763	H19	C8	H20	107.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.401
2	N	-0.401
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	C	-0.145
8	C	-0.145
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.139
20	H	0.139

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	-46.423	0.000	0.000
y	0.000	-46.423	0.000
z	0.000	0.000	-59.010

Traceless
	x	y	z
x	6.293	0.000	0.000
y	0.000	6.293	0.000
z	0.000	0.000	-12.587

Polar
3z²-r²	-25.174
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	10.962	0.000	0.000
y	0.000	10.962	0.000
z	0.000	0.000	9.226

<r²> (average value of r²) Å²

<r²>	218.061
(<r²>)^1/2	14.767

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)