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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-344.920391
Energy at 298.15K	-344.937572
HF Energy	-344.554270
Nuclear repulsion energy	424.419166

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2953	0.00
2	A₁	1291	1226	0.00
3	A₁	1044	991	0.00
4	A₁	81	77	0.00
5	A₁'	3086	2929	0.00
6	A₁'	1547	1469	0.00
7	A₁'	1393	1322	0.00
8	A₁'	988	938	0.00
9	A₁'	822	780	0.00
10	A₁'	613	581	0.00
11	A₂	3073	2917	111.91
12	A₂	1539	1461	2.66
13	A₂	1414	1343	7.87
14	A₂	1006	955	21.10
15	A₂	776	737	63.27
16	A₂'	3131	2972	0.00
17	A₂'	1218	1156	0.00
18	A₂'	827	785	0.00
19	E	3114	2956	0.00
19	E	3114	2956	0.00
20	E	3070	2915	0.00
20	E	3070	2914	0.00
21	E	1526	1449	0.00
21	E	1526	1449	0.00
22	E	1372	1303	0.00
22	E	1372	1303	0.00
23	E	1354	1285	0.00
23	E	1354	1285	0.00
24	E	1230	1167	0.00
24	E	1230	1167	0.00
25	E	1059	1005	0.00
25	E	1059	1005	0.00
26	E	592	562	0.00
26	E	592	562	0.00
27	E	339	322	0.00
27	E	339	322	0.00
28	E'	3139	2979	91.11
28	E'	3139	2979	91.16
29	E'	3079	2922	102.10
29	E'	3079	2922	102.02
30	E'	1538	1460	7.47
30	E'	1538	1460	7.48
31	E'	1378	1308	8.26
31	E'	1378	1308	8.26
32	E'	1360	1291	0.08
32	E'	1360	1291	0.08
33	E'	1103	1047	39.89
33	E'	1103	1047	39.89
34	E'	917	870	4.36
34	E'	917	870	4.36
35	E'	847	804	4.24
35	E'	847	804	4.24
36	E'	431	409	0.00
36	E'	431	409	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40927.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 38848.6 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 B2PLYP/6-31G*

A	B	C
0.08880	0.08335	0.08335

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.381	0.780
C4	1.196	-0.690	0.780
C5	-1.196	-0.690	0.780
C6	0.000	1.381	-0.780
C7	-1.196	-0.690	-0.780
C8	1.196	-0.690	-0.780
H9	0.883	1.888	1.183
H10	-0.883	1.888	1.183
H11	1.194	-1.709	1.183
H12	2.077	-0.180	1.183
H13	-2.077	-0.180	1.183
H14	-1.194	-1.709	1.183
H15	-0.883	1.888	-1.183
H16	0.883	1.888	-1.183
H17	-1.194	-1.709	-1.183
H18	-2.077	-0.180	-1.183
H19	2.077	-0.180	-1.183
H20	1.194	-1.709	-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		2.5791	1.4718	1.4718	1.4718	2.4881	2.4881	2.4881	2.0873	2.0873	2.0873	2.0873	2.0873	2.0873	3.2338	3.2338	3.2338	3.2338	3.2338	3.2338
N2	2.5791		2.4881	2.4881	2.4881	1.4718	1.4718	1.4718	3.2338	3.2338	3.2338	3.2338	3.2338	3.2338	2.0873	2.0873	2.0873	2.0873	2.0873	2.0873
C3	1.4718	2.4881		2.3917	2.3917	1.5605	2.8558	2.8558	1.0950	1.0950	3.3367	2.6288	2.6288	3.3367	2.2113	2.2113	3.8503	3.2560	3.2560	3.8503
C4	1.4718	2.4881	2.3917		2.3917	2.8558	2.8558	1.5605	2.6288	3.3367	1.0950	1.0950	3.3367	2.6288	3.8503	3.2560	3.2560	3.8503	2.2113	2.2113
C5	1.4718	2.4881	2.3917	2.3917		2.8558	1.5605	2.8558	3.3367	2.6288	2.6288	3.3367	1.0950	1.0950	3.2560	3.8503	2.2113	2.2113	3.8503	3.2560
C6	2.4881	1.4718	1.5605	2.8558	2.8558		2.3917	2.3917	2.2113	2.2113	3.8503	3.2560	3.2560	3.8503	1.0950	1.0950	3.3367	2.6288	2.6288	3.3367
C7	2.4881	1.4718	2.8558	2.8558	1.5605	2.3917		2.3917	3.8503	3.2560	3.2560	3.8503	2.2113	2.2113	2.6288	3.3367	1.0950	1.0950	3.3367	2.6288
C8	2.4881	1.4718	2.8558	1.5605	2.8558	2.3917	2.3917		3.2560	3.8503	2.2113	2.2113	3.8503	3.2560	3.3367	2.6288	2.6288	3.3367	1.0950	1.0950
H9	2.0873	3.2338	1.0950	2.6288	3.3367	2.2113	3.8503	3.2560		1.7658	3.6106	2.3879	3.6106	4.1537	2.9517	2.3653	4.7799	4.3164	3.3611	4.3164
H10	2.0873	3.2338	1.0950	3.3367	2.6288	2.2113	3.2560	3.8503	1.7658		4.1537	3.6106	2.3879	3.6106	2.3653	2.9517	4.3164	3.3611	4.3164	4.7799
H11	2.0873	3.2338	3.3367	1.0950	2.6288	3.8503	3.2560	2.2113	3.6106	4.1537		1.7658	3.6106	2.3879	4.7799	4.3164	3.3611	4.3164	2.9517	2.3653
H12	2.0873	3.2338	2.6288	1.0950	3.3367	3.2560	3.8503	2.2113	2.3879	3.6106	1.7658		4.1537	3.6106	4.3164	3.3611	4.3164	4.7799	2.3653	2.9517
H13	2.0873	3.2338	2.6288	3.3367	1.0950	3.2560	2.2113	3.8503	3.6106	2.3879	3.6106	4.1537		1.7658	3.3611	4.3164	2.9517	2.3653	4.7799	4.3164
H14	2.0873	3.2338	3.3367	2.6288	1.0950	3.8503	2.2113	3.2560	4.1537	3.6106	2.3879	3.6106	1.7658		4.3164	4.7799	2.3653	2.9517	4.3164	3.3611
H15	3.2338	2.0873	2.2113	3.8503	3.2560	1.0950	2.6288	3.3367	2.9517	2.3653	4.7799	4.3164	3.3611	4.3164		1.7658	3.6106	2.3879	3.6106	4.1537
H16	3.2338	2.0873	2.2113	3.2560	3.8503	1.0950	3.3367	2.6288	2.3653	2.9517	4.3164	3.3611	4.3164	4.7799	1.7658		4.1537	3.6106	2.3879	3.6106
H17	3.2338	2.0873	3.8503	3.2560	2.2113	3.3367	1.0950	2.6288	4.7799	4.3164	3.3611	4.3164	2.9517	2.3653	3.6106	4.1537		1.7658	3.6106	2.3879
H18	3.2338	2.0873	3.2560	3.8503	2.2113	2.6288	1.0950	3.3367	4.3164	3.3611	4.3164	4.7799	2.3653	2.9517	2.3879	3.6106	1.7658		4.1537	3.6106
H19	3.2338	2.0873	3.2560	2.2113	3.8503	2.6288	3.3367	1.0950	3.3611	4.3164	2.9517	2.3653	4.7799	4.3164	3.6106	2.3879	3.6106	4.1537		1.7658
H20	3.2338	2.0873	3.8503	2.2113	3.2560	3.3367	2.6288	1.0950	4.3164	4.7799	2.3653	2.9517	4.3164	3.3611	4.1537	3.6106	2.3879	3.6106	1.7658

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.245	N1	C3	H9	107.921
N1	C3	H10	107.921	N1	C4	C8	110.245
N1	C4	H11	107.921	N1	C4	H12	107.921
N1	C5	C7	110.245	N1	C5	H13	107.921
N1	C5	H14	107.921	N2	C6	C3	110.245
N2	C6	H15	107.921	N2	C6	H16	107.921
N2	C7	C5	110.245	N2	C7	H17	107.921
N2	C7	H18	107.921	N2	C8	C4	110.245
N2	C8	H19	107.921	N2	C8	H20	107.921
C3	N1	C4	108.686	C3	N1	C5	108.686
C3	C6	H15	111.561	C3	C6	H16	111.561
C4	N1	C5	108.686	C4	C8	H19	111.561
C4	C8	H20	111.561	C5	C6	H15	101.499
C5	C6	H16	151.001	C6	N2	C7	108.686
C6	N2	C8	108.686	C6	C3	H9	111.561
C6	C3	H10	111.561	C7	N2	C8	108.686
C7	C5	H13	111.561	C7	C5	H14	111.561
C8	C4	H11	111.561	C8	C4	H12	111.561
H9	C3	H10	107.471	H11	C4	H12	107.471
H13	C5	H14	107.471	H15	C6	H16	107.471
H17	C7	H18	107.471	H19	C8	H20	107.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.440
2	N	-0.440
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.163
7	C	-0.163
8	C	-0.163
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155
17	H	0.155
18	H	0.155
19	H	0.155
20	H	0.155

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.780	0.000	0.000
y	0.000	10.780	0.000
z	0.000	0.000	9.222

<r²> (average value of r²) Å²

<r²>	214.280
(<r²>)^1/2	14.638

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-344.920386
Energy at 298.15K	-344.937553
HF Energy	-344.554266
Nuclear repulsion energy	424.416145

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2953	0.00
2	A₁	3086	2929	0.00
3	A₁	1548	1469	0.00
4	A₁	1393	1322	0.00
5	A₁	1291	1226	0.00
6	A₁	1044	991	0.00
7	A₁	988	938	0.00
8	A₁	822	780	0.00
9	A₁	613	582	0.00
10	A₁	76	72	0.00
11	A₂	3131	2972	0.00
12	A₂	3073	2917	111.93
13	A₂	1539	1461	2.65
14	A₂	1414	1342	7.89
15	A₂	1217	1155	0.00
16	A₂	1006	955	21.17
17	A₂	826	784	0.00
18	A₂	776	736	63.19
19	E	3139	2979	91.03
19	E	3139	2979	91.08
20	E	3114	2956	0.01
20	E	3114	2956	0.01
21	E	3079	2922	102.16
21	E	3079	2922	102.08
22	E	3071	2915	0.00
22	E	3071	2915	0.00
23	E	1538	1460	7.48
23	E	1538	1460	7.49
24	E	1526	1448	0.00
24	E	1526	1448	0.00
25	E	1378	1308	8.26
25	E	1378	1308	8.25
26	E	1372	1303	0.00
26	E	1372	1303	0.00
27	E	1360	1291	0.08
27	E	1360	1291	0.08
28	E	1354	1285	0.00
28	E	1354	1285	0.00
29	E	1230	1167	0.00
29	E	1230	1167	0.00
30	E	1103	1047	39.87
30	E	1103	1047	39.87
31	E	1059	1005	0.00
31	E	1059	1005	0.00
32	E	917	870	4.34
32	E	917	870	4.34
33	E	847	804	4.27
33	E	847	804	4.27
34	E	592	562	0.00
34	E	592	562	0.00
35	E	431	409	0.00
35	E	431	409	0.00
36	E	338	321	0.00
36	E	338	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40921.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 38842.4 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 B2PLYP/6-31G*

A	B	C
0.08879	0.08335	0.08335

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

Geometric Data calculated at B2PLYP/6-31G*

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	1.381	0.780
C4	1.196	-0.690	0.780
C5	-1.195	-0.691	0.780
C6	0.001	1.381	-0.780
C7	-1.196	-0.690	-0.780
C8	1.195	-0.691	-0.780
H9	0.881	1.890	1.184
H10	-0.885	1.887	1.182
H11	1.196	-1.708	1.184
H12	2.077	-0.177	1.182
H13	-2.077	-0.182	1.184
H14	-1.192	-1.710	1.182
H15	-0.881	1.890	-1.184
H16	0.885	1.887	-1.182
H17	-1.196	-1.708	-1.184
H18	-2.077	-0.177	-1.182
H19	2.077	-0.182	-1.184
H20	1.192	-1.710	-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		2.5790	1.4718	1.4718	1.4718	2.4881	2.4881	2.4881	2.0875	2.0873	2.0875	2.0873	2.0875	2.0873	3.2347	3.2329	3.2347	3.2329	3.2347	3.2329
N2	2.5790		2.4881	2.4881	2.4881	1.4718	1.4718	1.4718	3.2347	3.2329	3.2347	3.2329	3.2347	3.2329	2.0875	2.0873	2.0875	2.0873	2.0875	2.0873
C3	1.4718	2.4881		2.3918	2.3918	1.5604	2.8551	2.8565	1.0950	1.0950	3.3368	2.6281	2.6296	3.3367	2.2114	2.2113	3.8502	3.2538	3.2582	3.8504
C4	1.4718	2.4881	2.3918		2.3918	2.8551	2.8565	1.5604	2.6296	3.3367	1.0950	1.0950	3.3368	2.6281	3.8503	3.2538	3.2582	3.8504	2.2114	2.2113
C5	1.4718	2.4881	2.3918	2.3918		2.8565	1.5604	2.8551	3.3368	2.6281	2.6296	3.3367	1.0950	1.0950	3.2582	3.8504	2.2114	2.2113	3.8503	3.2538
C6	2.4881	1.4718	1.5604	2.8551	2.8565		2.3918	2.3918	2.2114	2.2113	3.8502	3.2538	3.2582	3.8504	1.0950	1.0950	3.3368	2.6281	2.6296	3.3367
C7	2.4881	1.4718	2.8551	2.8565	1.5604	2.3918		2.3918	3.8503	3.2538	3.2582	3.8504	2.2114	2.2113	2.6296	3.3367	1.0950	1.0950	3.3368	2.6281
C8	2.4881	1.4718	2.8565	1.5604	2.8551	2.3918	2.3918		3.2582	3.8504	2.2114	2.2113	3.8503	3.2538	3.3368	2.6281	2.6296	3.3367	1.0950	1.0950
H9	2.0875	3.2347	1.0950	2.6296	3.3368	2.2114	3.8503	3.2582		1.7657	3.6110	2.3881	3.6110	4.1538	2.9510	2.3653	4.7810	4.3146	3.3653	4.3183
H10	2.0873	3.2329	1.0950	3.3367	2.6281	2.2113	3.2538	3.8504	1.7657		4.1538	3.6105	2.3881	3.6105	2.3653	2.9523	4.3146	3.3571	4.3183	4.7791
H11	2.0875	3.2347	3.3368	1.0950	2.6296	3.8502	3.2582	2.2114	3.6110	4.1538		1.7657	3.6110	2.3881	4.7810	4.3146	3.3653	4.3183	2.9510	2.3653
H12	2.0873	3.2329	2.6281	1.0950	3.3367	3.2538	3.8504	2.2113	2.3881	3.6105	1.7657		4.1538	3.6105	4.3146	3.3571	4.3183	4.7791	2.3653	2.9523
H13	2.0875	3.2347	2.6296	3.3368	1.0950	3.2582	2.2114	3.8503	3.6110	2.3881	3.6110	4.1538		1.7657	3.3653	4.3183	2.9510	2.3653	4.7810	4.3146
H14	2.0873	3.2329	3.3367	2.6281	1.0950	3.8504	2.2113	3.2538	4.1538	3.6105	2.3881	3.6105	1.7657		4.3183	4.7791	2.3653	2.9523	4.3146	3.3571
H15	3.2347	2.0875	2.2114	3.8503	3.2582	1.0950	2.6296	3.3368	2.9510	2.3653	4.7810	4.3146	3.3653	4.3183		1.7657	3.6110	2.3881	3.6110	4.1538
H16	3.2329	2.0873	2.2113	3.2538	3.8504	1.0950	3.3367	2.6281	2.3653	2.9523	4.3146	3.3571	4.3183	4.7791	1.7657		4.1538	3.6105	2.3881	3.6105
H17	3.2347	2.0875	3.8502	3.2582	2.2114	3.3368	1.0950	2.6296	4.7810	4.3146	3.3653	4.3183	2.9510	2.3653	3.6110	4.1538		1.7657	3.6110	2.3881
H18	3.2329	2.0873	3.2538	3.8504	2.2113	2.6281	1.0950	3.3367	4.3146	3.3571	4.3183	4.7791	2.3653	2.9523	2.3881	3.6105	1.7657		4.1538	3.6105
H19	3.2347	2.0875	3.2582	2.2114	3.8503	2.6296	3.3368	1.0950	3.3653	4.3183	2.9510	2.3653	4.7810	4.3146	3.6110	2.3881	3.6110	4.1538		1.7657
H20	3.2329	2.0873	3.8504	2.2113	3.2538	3.3367	2.6281	1.0950	4.3183	4.7791	2.3653	2.9523	4.3146	3.3571	4.1538	3.6105	2.3881	3.6105	1.7657

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.245	N1	C3	H9	107.932
N1	C3	H10	107.914	N1	C4	C8	110.245
N1	C4	H11	107.932	N1	C4	H12	107.914
N1	C5	C7	110.245	N1	C5	H13	107.932
N1	C5	H14	107.914	N2	C6	C3	110.245
N2	C6	H15	107.932	N2	C6	H16	107.914
N2	C7	C5	110.245	N2	C7	H17	107.932
N2	C7	H18	107.914	N2	C8	C4	110.245
N2	C8	H19	107.932	N2	C8	H20	107.914
C3	N1	C4	108.686	C3	N1	C5	108.687
C3	C6	H15	111.567	C3	C6	H16	111.559
C4	N1	C5	108.687	C4	C8	H19	111.567
C4	C8	H20	111.559	C5	C6	H15	101.596
C5	C6	H16	150.912	C6	N2	C7	108.686
C6	N2	C8	108.687	C6	C3	H9	111.567
C6	C3	H10	111.559	C7	N2	C8	108.687
C7	C5	H13	111.567	C7	C5	H14	111.559
C8	C4	H11	111.567	C8	C4	H12	111.559
H9	C3	H10	107.463	H11	C4	H12	107.463
H13	C5	H14	107.463	H15	C6	H16	107.463
H17	C7	H18	107.463	H19	C8	H20	107.463

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.393
2	N	-0.393
3	C	-0.171
4	C	-0.171
5	C	-0.171
6	C	-0.171
7	C	-0.171
8	C	-0.171
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.151
18	H	0.151
19	H	0.151
20	H	0.151

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	-46.879	0.000	0.000
y	0.000	-46.879	0.000
z	0.000	0.000	-57.882

Traceless
	x	y	z
x	5.502	0.000	0.000
y	0.000	5.502	0.000
z	0.000	0.000	-11.003

Polar
3z²-r²	-22.007
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	10.780	0.000	0.000
y	0.000	10.780	0.000
z	0.000	0.000	9.222

<r²> (average value of r²) Å²

<r²>	214.347
(<r²>)^1/2	14.641

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)