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 M06-2X/6-31G*

	hartrees
Energy at 0K	-345.174250
Energy at 298.15K
HF Energy	-345.174250
Nuclear repulsion energy	425.416000

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3087	2923	0.00
2	A₁'	1528	1447	0.00
3	A₁'	1388	1315	0.00
4	A₁'	999	946	0.00
5	A₁'	841	796	0.00
6	A₁'	610	578	0.00
7	A₁"	3117	2952	0.00
8	A₁"	1280	1213	0.00
9	A₁"	1032	977	0.00
10	A₁"	42i	40i	0.00
11	A₂'	3136	2969	0.00
12	A₂'	1209	1145	0.00
13	A₂'	807	764	0.00
14	A₂"	3077	2913	96.48
15	A₂"	1518	1438	4.43
16	A₂"	1405	1331	6.96
17	A₂"	1010	957	20.49
18	A₂"	798	755	67.75
19	E'	3142	2975	73.32
19	E'	3142	2975	73.45
20	E'	3080	2917	93.69
20	E'	3080	2917	93.05
21	E'	1516	1436	8.23
21	E'	1516	1436	8.32
22	E'	1377	1304	13.39
22	E'	1377	1304	13.26
23	E'	1349	1278	0.82
23	E'	1349	1278	0.86
24	E'	1127	1067	41.44
24	E'	1127	1067	41.09
25	E'	924	875	4.69
25	E'	924	875	4.80
26	E'	828	784	3.49
26	E'	828	784	3.45
27	E'	430	407	0.01
27	E'	430	407	0.01
28	E"	3119	2954	0.00
28	E"	3119	2954	0.00
29	E"	3074	2911	0.00
29	E"	3074	2911	0.00
30	E"	1503	1424	0.00
30	E"	1503	1424	0.00
31	E"	1372	1299	0.00
31	E"	1372	1299	0.00
32	E"	1343	1272	0.00
32	E"	1343	1271	0.00
33	E"	1224	1160	0.00
33	E"	1224	1159	0.00
34	E"	1072	1015	0.00
34	E"	1072	1015	0.00
35	E"	595	563	0.00
35	E"	595	563	0.00
36	E"	338	320	0.00
36	E"	338	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40812.5 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 38649.4 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 M06-2X/6-31G*

A	B	C
0.08927	0.08377	0.08377

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.284
N2	0.000	0.000	-1.284
C3	0.000	1.377	0.779
C4	1.192	-0.688	0.779
C5	-1.192	-0.688	0.779
C6	0.000	1.377	-0.779
C7	-1.192	-0.688	-0.779
C8	1.192	-0.688	-0.779
H9	0.884	1.884	1.182
H10	-0.884	1.884	1.182
H11	1.190	-1.707	1.182
H12	2.074	-0.177	1.182
H13	-2.074	-0.177	1.182
H14	-1.190	-1.707	1.182
H15	-0.884	1.884	-1.182
H16	0.884	1.884	-1.182
H17	-1.190	-1.707	-1.182
H18	-2.074	-0.177	-1.182
H19	2.074	-0.177	-1.182
H20	1.190	-1.707	-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		2.5686	1.4664	1.4664	1.4664	2.4807	2.4807	2.4807	2.0836	2.0836	2.0836	2.0836	2.0836	2.0836	3.2267	3.2267	3.2267	3.2267	3.2267	3.2267
N2	2.5686		2.4807	2.4807	2.4807	1.4664	1.4664	1.4664	3.2267	3.2267	3.2267	3.2267	3.2267	3.2267	2.0836	2.0836	2.0836	2.0836	2.0836	2.0836
C3	1.4664	2.4807		2.3845	2.3845	1.5588	2.8488	2.8488	1.0956	1.0956	3.3300	2.6219	2.6219	3.3300	2.2100	2.2100	3.8436	3.2493	3.2493	3.8436
C4	1.4664	2.4807	2.3845		2.3845	2.8488	2.8488	1.5588	2.6219	3.3300	1.0956	1.0956	3.3300	2.6219	3.8436	3.2493	3.2493	3.8436	2.2100	2.2100
C5	1.4664	2.4807	2.3845	2.3845		2.8488	1.5588	2.8488	3.3300	2.6219	2.6219	3.3300	1.0956	1.0956	3.2493	3.8436	2.2100	2.2100	3.8436	3.2493
C6	2.4807	1.4664	1.5588	2.8488	2.8488		2.3845	2.3845	2.2100	2.2100	3.8436	3.2493	3.2493	3.8436	1.0956	1.0956	3.3300	2.6219	2.6219	3.3300
C7	2.4807	1.4664	2.8488	2.8488	1.5588	2.3845		2.3845	3.8436	3.2493	3.2493	3.8436	2.2100	2.2100	2.6219	3.3300	1.0956	1.0956	3.3300	2.6219
C8	2.4807	1.4664	2.8488	1.5588	2.8488	2.3845	2.3845		3.2493	3.8436	2.2100	2.2100	3.8436	3.2493	3.3300	2.6219	2.6219	3.3300	1.0956	1.0956
H9	2.0836	3.2267	1.0956	2.6219	3.3300	2.2100	3.8436	3.2493		1.7676	3.6045	2.3795	3.6045	4.1471	2.9512	2.3633	4.7732	4.3102	3.3537	4.3102
H10	2.0836	3.2267	1.0956	3.3300	2.6219	2.2100	3.2493	3.8436	1.7676		4.1471	3.6045	2.3795	3.6045	2.3633	2.9512	4.3102	3.3537	4.3102	4.7732
H11	2.0836	3.2267	3.3300	1.0956	2.6219	3.8436	3.2493	2.2100	3.6045	4.1471		1.7676	3.6045	2.3795	4.7732	4.3102	3.3537	4.3102	2.9512	2.3633
H12	2.0836	3.2267	2.6219	1.0956	3.3300	3.2493	3.8436	2.2100	2.3795	3.6045	1.7676		4.1471	3.6045	4.3102	3.3537	4.3102	4.7732	2.3633	2.9512
H13	2.0836	3.2267	2.6219	3.3300	1.0956	3.2493	2.2100	3.8436	3.6045	2.3795	3.6045	4.1471		1.7676	3.3537	4.3102	2.9512	2.3633	4.7732	4.3102
H14	2.0836	3.2267	3.3300	2.6219	1.0956	3.8436	2.2100	3.2493	4.1471	3.6045	2.3795	3.6045	1.7676		4.3102	4.7732	2.3633	2.9512	4.3102	3.3537
H15	3.2267	2.0836	2.2100	3.8436	3.2493	1.0956	2.6219	3.3300	2.9512	2.3633	4.7732	4.3102	3.3537	4.3102		1.7676	3.6045	2.3795	3.6045	4.1471
H16	3.2267	2.0836	2.2100	3.2493	3.8436	1.0956	3.3300	2.6219	2.3633	2.9512	4.3102	3.3537	4.3102	4.7732	1.7676		4.1471	3.6045	2.3795	3.6045
H17	3.2267	2.0836	3.8436	3.2493	2.2100	3.3300	1.0956	2.6219	4.7732	4.3102	3.3537	4.3102	2.9512	2.3633	3.6045	4.1471		1.7676	3.6045	2.3795
H18	3.2267	2.0836	3.2493	3.8436	2.2100	2.6219	1.0956	3.3300	4.3102	3.3537	4.3102	4.7732	2.3633	2.9512	2.3795	3.6045	1.7676		4.1471	3.6045
H19	3.2267	2.0836	3.2493	2.2100	3.8436	2.6219	3.3300	1.0956	3.3537	4.3102	2.9512	2.3633	4.7732	4.3102	3.6045	2.3795	3.6045	4.1471		1.7676
H20	3.2267	2.0836	3.8436	2.2100	3.2493	3.3300	2.6219	1.0956	4.3102	4.7732	2.3633	2.9512	4.3102	3.3537	4.1471	3.6045	2.3795	3.6045	1.7676

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.142	N1	C3	H9	107.962
N1	C3	H10	107.962	N1	C4	C8	110.142
N1	C4	H11	107.962	N1	C4	H12	107.962
N1	C5	C7	110.142	N1	C5	H13	107.962
N1	C5	H14	107.962	N2	C6	C3	110.142
N2	C6	H15	107.962	N2	C6	H16	107.962
N2	C7	C5	110.142	N2	C7	H17	107.962
N2	C7	H18	107.962	N2	C8	C4	110.142
N2	C8	H19	107.962	N2	C8	H20	107.962
C3	N1	C4	108.793	C3	N1	C5	108.793
C3	C6	H15	111.540	C3	C6	H16	111.540
C4	N1	C5	108.793	C4	C8	H19	111.540
C4	C8	H20	111.540	C5	C6	H15	101.479
C5	C6	H16	150.951	C6	N2	C7	108.793
C6	N2	C8	108.793	C6	C3	H9	111.540
C6	C3	H10	111.540	C7	N2	C8	108.793
C7	C5	H13	111.540	C7	C5	H14	111.540
C8	C4	H11	111.540	C8	C4	H12	111.540
H9	C3	H10	107.543	H11	C4	H12	107.543
H13	C5	H14	107.543	H15	C6	H16	107.543
H17	C7	H18	107.543	H19	C8	H20	107.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.411
2	N	-0.411
3	C	-0.186
4	C	-0.186
5	C	-0.186
6	C	-0.186
7	C	-0.186
8	C	-0.186
9	H	0.161
10	H	0.161
11	H	0.161
12	H	0.161
13	H	0.161
14	H	0.161
15	H	0.161
16	H	0.161
17	H	0.161
18	H	0.161
19	H	0.161
20	H	0.161

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	-46.676	0.000	0.000
y	0.000	-46.676	0.000
z	0.000	0.000	-57.745

Traceless
	x	y	z
x	5.534	0.000	0.000
y	0.000	5.534	0.000
z	0.000	0.000	-11.069

Polar
3z²-r²	-22.138
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	10.843	0.000	0.000
y	0.000	10.817	0.000
z	0.000	0.000	9.228

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-345.174233
Energy at 298.15K
HF Energy	-345.174233
Nuclear repulsion energy	425.482869

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 M06-2X/6-31G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G*

A	B	C
0.08930	0.08382	0.08382

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	0.030	1.376	0.779
C4	1.177	-0.714	0.779
C5	-1.207	-0.662	0.779
C6	-0.030	1.376	-0.779
C7	-1.177	-0.714	-0.779
C8	1.207	-0.662	-0.779
H9	0.948	1.848	1.145
H10	-0.816	1.919	1.215
H11	1.126	-1.746	1.145
H12	2.070	-0.253	1.215
H13	-2.075	-0.103	1.145
H14	-1.254	-1.666	1.215
H15	-0.948	1.848	-1.145
H16	0.816	1.919	-1.215
H17	-1.126	-1.746	-1.145
H18	-2.070	-0.253	-1.215
H19	2.075	-0.103	-1.145
H20	1.254	-1.666	-1.215

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		2.5692	1.4664	1.4664	1.4664	2.4803	2.4803	2.4803	2.0820	2.0863	2.0820	2.0863	2.0820	2.0863	3.1965	3.2550	3.1965	3.2550	3.1965	3.2550
N2	2.5692		2.4803	2.4803	2.4803	1.4664	1.4664	1.4664	3.1965	3.2550	3.1965	3.2550	3.1965	3.2550	2.0820	2.0863	2.0820	2.0863	2.0820	2.0863
C3	1.4664	2.4803		2.3839	2.3839	1.5586	2.8722	2.8221	1.0958	1.0956	3.3287	2.6465	2.5981	3.3306	2.2091	2.2106	3.8446	3.3220	3.1730	3.8375
C4	1.4664	2.4803	2.3839		2.3839	2.8722	2.8221	1.5586	2.5981	3.3306	1.0958	1.0956	3.3287	2.6465	3.8446	3.3220	3.1730	3.8375	2.2091	2.2106
C5	1.4664	2.4803	2.3839	2.3839		2.8221	1.5586	2.8722	3.3287	2.6465	2.5981	3.3306	1.0958	1.0956	3.1730	3.8375	2.2091	2.2106	3.8446	3.3220
C6	2.4803	1.4664	1.5586	2.8722	2.8221		2.3839	2.3839	2.2091	2.2106	3.8446	3.3220	3.1730	3.8375	1.0958	1.0956	3.3287	2.6465	2.5981	3.3306
C7	2.4803	1.4664	2.8722	2.8221	1.5586	2.3839		2.3839	3.8446	3.3220	3.1730	3.8375	2.2091	2.2106	2.5981	3.3306	1.0958	1.0956	3.3287	2.6465
C8	2.4803	1.4664	2.8221	1.5586	2.8722	2.3839	2.3839		3.1730	3.8375	2.2091	2.2106	3.8446	3.3220	3.3287	2.6465	2.5981	3.3306	1.0958	1.0956
H9	2.0820	3.1965	1.0958	2.5981	3.3287	2.2091	3.8446	3.1730		1.7673	3.5981	2.3824	3.5981	4.1479	2.9734	2.3644	4.7394	4.3694	3.2120	4.2440
H10	2.0863	3.2550	1.0956	3.3306	2.6465	2.2106	3.3220	3.8375	1.7673		4.1479	3.6116	2.3824	3.6116	2.3644	2.9268	4.3694	3.4915	4.2440	4.7999
H11	2.0820	3.1965	3.3287	1.0958	2.5981	3.8446	3.1730	2.2091	3.5981	4.1479		1.7673	3.5981	2.3824	4.7394	4.3694	3.2120	4.2440	2.9734	2.3644
H12	2.0863	3.2550	2.6465	1.0956	3.3306	3.3220	3.8375	2.2106	2.3824	3.6116	1.7673		4.1479	3.6116	4.3694	3.4915	4.2440	4.7999	2.3644	2.9268
H13	2.0820	3.1965	2.5981	3.3287	1.0958	3.1730	2.2091	3.8446	3.5981	2.3824	3.5981	4.1479		1.7673	3.2120	4.2440	2.9734	2.3644	4.7394	4.3694
H14	2.0863	3.2550	3.3306	2.6465	1.0956	3.8375	2.2106	3.3220	4.1479	3.6116	2.3824	3.6116	1.7673		4.2440	4.7999	2.3644	2.9268	4.3694	3.4915
H15	3.1965	2.0820	2.2091	3.8446	3.1730	1.0958	2.5981	3.3287	2.9734	2.3644	4.7394	4.3694	3.2120	4.2440		1.7673	3.5981	2.3824	3.5981	4.1479
H16	3.2550	2.0863	2.2106	3.3220	3.8375	1.0956	3.3306	2.6465	2.3644	2.9268	4.3694	3.4915	4.2440	4.7999	1.7673		4.1479	3.6116	2.3824	3.6116
H17	3.1965	2.0820	3.8446	3.1730	2.2091	3.3287	1.0958	2.5981	4.7394	4.3694	3.2120	4.2440	2.9734	2.3644	3.5981	4.1479		1.7673	3.5981	2.3824
H18	3.2550	2.0863	3.3220	3.8375	2.2106	2.6465	1.0956	3.3306	4.3694	3.4915	4.2440	4.7999	2.3644	2.9268	2.3824	3.6116	1.7673		4.1479	3.6116
H19	3.1965	2.0820	3.1730	2.2091	3.8446	2.5981	3.3287	1.0958	3.2120	4.2440	2.9734	2.3644	4.7394	4.3694	3.5981	2.3824	3.5981	4.1479		1.7673
H20	3.2550	2.0863	3.8375	2.2106	3.3220	3.3306	2.6465	1.0956	4.2440	4.7999	2.3644	2.9268	4.3694	3.4915	4.1479	3.6116	2.3824	3.6116	1.7673

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.118	N1	C3	H9	107.827
N1	C3	H10	108.171	N1	C4	C8	110.118
N1	C4	H11	107.827	N1	C4	H12	108.171
N1	C5	C7	110.118	N1	C5	H13	107.827
N1	C5	H14	108.171	N2	C6	C3	110.118
N2	C6	H15	107.827	N2	C6	H16	108.171
N2	C7	C5	110.118	N2	C7	H17	107.827
N2	C7	H18	108.171	N2	C8	C4	110.118
N2	C8	H19	107.827	N2	C8	H20	108.171
C3	N1	C4	108.752	C3	N1	C5	108.752
C3	C6	H15	111.471	C3	C6	H16	111.598
C4	N1	C5	108.752	C4	C8	H19	111.471
C4	C8	H20	111.598	C5	C6	H15	98.396
C5	C6	H16	154.079	C6	N2	C7	108.752
C6	N2	C8	108.752	C6	C3	H9	111.471
C6	C3	H10	111.598	C7	N2	C8	108.752
C7	C5	H13	111.471	C7	C5	H14	111.598
C8	C4	H11	111.471	C8	C4	H12	111.598
H9	C3	H10	107.505	H11	C4	H12	107.505
H13	C5	H14	107.505	H15	C6	H16	107.505
H17	C7	H18	107.505	H19	C8	H20	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.411
2	N	-0.411
3	C	-0.186
4	C	-0.186
5	C	-0.186
6	C	-0.186
7	C	-0.186
8	C	-0.186
9	H	0.160
10	H	0.162
11	H	0.160
12	H	0.162
13	H	0.160
14	H	0.162
15	H	0.160
16	H	0.162
17	H	0.160
18	H	0.162
19	H	0.160
20	H	0.162

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	-46.673	0.000	0.000
y	0.000	-46.673	0.000
z	0.000	0.000	-57.752

Traceless
	x	y	z
x	5.540	0.000	0.000
y	0.000	5.540	0.000
z	0.000	0.000	-11.080

Polar
3z²-r²	-22.159
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	10.844	0.000	0.004
y	0.000	10.821	0.000
z	0.004	0.000	9.223

<r²> (average value of r²) Å²

<r²>	213.285
(<r²>)^1/2	14.604

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)