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 MP2/6-31G*

	hartrees
Energy at 0K	-344.158824
Energy at 298.15K
HF Energy	-343.050310
Nuclear repulsion energy	425.020116

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3102	2925	0.00
2	A₁'	1561	1472	0.00
3	A₁'	1400	1320	0.00
4	A₁'	1014	956	0.00
5	A₁'	834	787	0.00
6	A₁'	615	580	0.00
7	A₁"	3141	2962	0.00
8	A₁"	1297	1223	0.00
9	A₁"	1041	982	0.00
10	A₁"	39i	37i	0.00
11	A₂'	3160	2980	0.00
12	A₂'	1221	1152	0.00
13	A₂'	832	785	0.00
14	A₂"	3092	2916	90.54
15	A₂"	1550	1462	4.11
16	A₂"	1414	1333	4.05
17	A₂"	1009	951	19.67
18	A₂"	785	740	65.96
19	E'	3166	2985	69.78
19	E'	3166	2985	69.78
20	E'	3098	2921	86.03
20	E'	3098	2921	86.03
21	E'	1549	1461	10.03
21	E'	1549	1461	10.03
22	E'	1386	1307	9.60
22	E'	1386	1307	9.60
23	E'	1365	1287	0.58
23	E'	1365	1287	0.58
24	E'	1128	1064	37.21
24	E'	1128	1064	37.21
25	E'	939	885	5.27
25	E'	939	885	5.27
26	E'	856	807	4.11
26	E'	856	807	4.11
27	E'	435	410	0.02
27	E'	435	410	0.02
28	E"	3143	2964	0.00
28	E"	3143	2964	0.00
29	E"	3091	2915	0.00
29	E"	3091	2915	0.00
30	E"	1536	1449	0.00
30	E"	1536	1449	0.00
31	E"	1376	1298	0.00
31	E"	1376	1298	0.00
32	E"	1356	1279	0.00
32	E"	1356	1279	0.00
33	E"	1235	1165	0.00
33	E"	1235	1165	0.00
34	E"	1074	1013	0.00
34	E"	1074	1013	0.00
35	E"	590	556	0.00
35	E"	590	556	0.00
36	E"	334	315	0.00
36	E"	334	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41169.8 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 38823.1 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 MP2/6-31G*

A	B	C
0.08913	0.08362	0.08362

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

Geometric Data calculated at MP2/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.286
N2	0.000	0.000	-1.286
C3	0.000	1.377	0.780
C4	1.193	-0.688	0.780
C5	-1.193	-0.688	0.780
C6	0.000	1.377	-0.780
C7	-1.193	-0.688	-0.780
C8	1.193	-0.688	-0.780
H9	0.884	1.885	1.184
H10	-0.884	1.885	1.184
H11	1.190	-1.708	1.184
H12	2.074	-0.177	1.184
H13	-2.074	-0.177	1.184
H14	-1.190	-1.708	1.184
H15	-0.884	1.885	-1.184
H16	0.884	1.885	-1.184
H17	-1.190	-1.708	-1.184
H18	-2.074	-0.177	-1.184
H19	2.074	-0.177	-1.184
H20	1.190	-1.708	-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		2.5716	1.4670	1.4670	1.4670	2.4826	2.4826	2.4826	2.0842	2.0842	2.0842	2.0842	2.0842	2.0842	3.2303	3.2303	3.2303	3.2303	3.2303	3.2303
N2	2.5716		2.4826	2.4826	2.4826	1.4670	1.4670	1.4670	3.2303	3.2303	3.2303	3.2303	3.2303	3.2303	2.0842	2.0842	2.0842	2.0842	2.0842	2.0842
C3	1.4670	2.4826		2.3850	2.3850	1.5599	2.8498	2.8498	1.0966	1.0966	3.3311	2.6231	2.6231	3.3311	2.2129	2.2129	3.8459	3.2519	3.2519	3.8459
C4	1.4670	2.4826	2.3850		2.3850	2.8498	2.8498	1.5599	2.6231	3.3311	1.0966	1.0966	3.3311	2.6231	3.8459	3.2519	3.2519	3.8459	2.2129	2.2129
C5	1.4670	2.4826	2.3850	2.3850		2.8498	1.5599	2.8498	3.3311	2.6231	2.6231	3.3311	1.0966	1.0966	3.2519	3.8459	2.2129	2.2129	3.8459	3.2519
C6	2.4826	1.4670	1.5599	2.8498	2.8498		2.3850	2.3850	2.2129	2.2129	3.8459	3.2519	3.2519	3.8459	1.0966	1.0966	3.3311	2.6231	2.6231	3.3311
C7	2.4826	1.4670	2.8498	2.8498	1.5599	2.3850		2.3850	3.8459	3.2519	3.2519	3.8459	2.2129	2.2129	2.6231	3.3311	1.0966	1.0966	3.3311	2.6231
C8	2.4826	1.4670	2.8498	1.5599	2.8498	2.3850	2.3850		3.2519	3.8459	2.2129	2.2129	3.8459	3.2519	3.3311	2.6231	2.6231	3.3311	1.0966	1.0966
H9	2.0842	3.2303	1.0966	2.6231	3.3311	2.2129	3.8459	3.2519		1.7676	3.6056	2.3807	3.6056	4.1483	2.9554	2.3685	4.7769	4.3140	3.3582	4.3140
H10	2.0842	3.2303	1.0966	3.3311	2.6231	2.2129	3.2519	3.8459	1.7676		4.1483	3.6056	2.3807	3.6056	2.3685	2.9554	4.3140	3.3582	4.3140	4.7769
H11	2.0842	3.2303	3.3311	1.0966	2.6231	3.8459	3.2519	2.2129	3.6056	4.1483		1.7676	3.6056	2.3807	4.7769	4.3140	3.3582	4.3140	2.9554	2.3685
H12	2.0842	3.2303	2.6231	1.0966	3.3311	3.2519	3.8459	2.2129	2.3807	3.6056	1.7676		4.1483	3.6056	4.3140	3.3582	4.3140	4.7769	2.3685	2.9554
H13	2.0842	3.2303	2.6231	3.3311	1.0966	3.2519	2.2129	3.8459	3.6056	2.3807	3.6056	4.1483		1.7676	3.3582	4.3140	2.9554	2.3685	4.7769	4.3140
H14	2.0842	3.2303	3.3311	2.6231	1.0966	3.8459	2.2129	3.2519	4.1483	3.6056	2.3807	3.6056	1.7676		4.3140	4.7769	2.3685	2.9554	4.3140	3.3582
H15	3.2303	2.0842	2.2129	3.8459	3.2519	1.0966	2.6231	3.3311	2.9554	2.3685	4.7769	4.3140	3.3582	4.3140		1.7676	3.6056	2.3807	3.6056	4.1483
H16	3.2303	2.0842	2.2129	3.2519	3.8459	1.0966	3.3311	2.6231	2.3685	2.9554	4.3140	3.3582	4.3140	4.7769	1.7676		4.1483	3.6056	2.3807	3.6056
H17	3.2303	2.0842	3.8459	3.2519	2.2129	3.3311	1.0966	2.6231	4.7769	4.3140	3.3582	4.3140	2.9554	2.3685	3.6056	4.1483		1.7676	3.6056	2.3807
H18	3.2303	2.0842	3.2519	3.8459	2.2129	2.6231	1.0966	3.3311	4.3140	3.3582	4.3140	4.7769	2.3685	2.9554	2.3807	3.6056	1.7676		4.1483	3.6056
H19	3.2303	2.0842	3.2519	2.2129	3.8459	2.6231	3.3311	1.0966	3.3582	4.3140	2.9554	2.3685	4.7769	4.3140	3.6056	2.3807	3.6056	4.1483		1.7676
H20	3.2303	2.0842	3.8459	2.2129	3.2519	3.3311	2.6231	1.0966	4.3140	4.7769	2.3685	2.9554	4.3140	3.3582	4.1483	3.6056	2.3807	3.6056	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	110.172	N1	C3	H9	107.909
N1	C3	H10	107.909	N1	C4	C8	110.172
N1	C4	H11	107.909	N1	C4	H12	107.909
N1	C5	C7	110.172	N1	C5	H13	107.909
N1	C5	H14	107.909	N2	C6	C3	110.172
N2	C6	H15	107.909	N2	C6	H16	107.909
N2	C7	C5	110.172	N2	C7	H17	107.909
N2	C7	H18	107.909	N2	C8	C4	110.172
N2	C8	H19	107.909	N2	C8	H20	107.909
C3	N1	C4	108.761	C3	N1	C5	108.761
C3	C6	H15	111.637	C3	C6	H16	111.637
C4	N1	C5	108.761	C4	C8	H19	111.637
C4	C8	H20	111.637	C5	C6	H15	101.547
C5	C6	H16	151.010	C6	N2	C7	108.761
C6	N2	C8	108.761	C6	C3	H9	111.637
C6	C3	H10	111.637	C7	N2	C8	108.761
C7	C5	H13	111.637	C7	C5	H14	111.637
C8	C4	H11	111.637	C8	C4	H12	111.637
H9	C3	H10	107.411	H11	C4	H12	107.411
H13	C5	H14	107.411	H15	C6	H16	107.411
H17	C7	H18	107.411	H19	C8	H20	107.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-344.158823
Energy at 298.15K
HF Energy	-343.050387
Nuclear repulsion energy	425.070117

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2963	0.00
2	A₁	3102	2925	0.00
3	A₁	1561	1472	0.00
4	A₁	1400	1320	0.00
5	A₁	1297	1223	0.00
6	A₁	1041	982	0.00
7	A₁	1014	957	0.00
8	A₁	835	787	0.00
9	A₁	615	580	0.00
10	A₁	43i	41i	0.00
11	A₂	3161	2981	0.00
12	A₂	3093	2916	90.55
13	A₂	1550	1462	4.15
14	A₂	1414	1333	3.99
15	A₂	1221	1152	0.00
16	A₂	1009	951	19.68
17	A₂	832	785	0.00
18	A₂	784	740	66.19
19	E	3167	2986	69.80
19	E	3167	2986	69.80
20	E	3144	2965	0.00
20	E	3144	2965	0.00
21	E	3098	2922	86.15
21	E	3098	2922	86.15
22	E	3092	2915	0.00
22	E	3092	2915	0.00
23	E	1549	1461	9.97
23	E	1549	1461	9.97
24	E	1536	1448	0.00
24	E	1536	1448	0.00
25	E	1386	1307	9.65
25	E	1386	1307	9.65
26	E	1376	1298	0.00
26	E	1376	1298	0.00
27	E	1365	1287	0.57
27	E	1365	1287	0.57
28	E	1356	1279	0.00
28	E	1356	1279	0.00
29	E	1235	1165	0.00
29	E	1235	1165	0.00
30	E	1129	1064	37.41
30	E	1129	1064	37.41
31	E	1074	1013	0.00
31	E	1074	1013	0.00
32	E	939	886	5.29
32	E	939	886	5.29
33	E	856	807	4.09
33	E	856	807	4.09
34	E	590	556	0.00
34	E	590	556	0.00
35	E	435	410	0.02
35	E	435	410	0.02
36	E	333	314	0.00
36	E	333	314	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41172.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 38825.2 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 MP2/6-31G*

A	B	C
0.08910	0.08366	0.08366

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

Geometric Data calculated at MP2/6-31G*

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	1.376	0.778
C4	1.192	-0.688	0.778
C5	-1.192	-0.689	0.778
C6	0.001	1.376	-0.778
C7	-1.192	-0.688	-0.778
C8	1.192	-0.689	-0.778
H9	0.883	1.883	1.182
H10	-0.885	1.882	1.181
H11	1.189	-1.706	1.182
H12	2.072	-0.174	1.181
H13	-2.072	-0.177	1.182
H14	-1.187	-1.708	1.181
H15	-0.883	1.883	-1.182
H16	0.885	1.882	-1.181
H17	-1.189	-1.706	-1.182
H18	-2.072	-0.174	-1.181
H19	2.072	-0.177	-1.182
H20	1.187	-1.708	-1.181

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		2.5804	1.4685	1.4685	1.4685	2.4843	2.4843	2.4843	2.0827	2.0826	2.0827	2.0826	2.0827	2.0826	3.2310	3.2300	3.2310	3.2300	3.2310	3.2300
N2	2.5804		2.4843	2.4843	2.4843	1.4685	1.4685	1.4685	3.2310	3.2300	3.2310	3.2300	3.2310	3.2300	2.0827	2.0826	2.0827	2.0826	2.0827	2.0826
C3	1.4685	2.4843		2.3839	2.3839	1.5561	2.8464	2.8473	1.0960	1.0960	3.3290	2.6199	2.6206	3.3290	2.2089	2.2089	3.8418	3.2459	3.2484	3.8420
C4	1.4685	2.4843	2.3839		2.3839	2.8464	2.8473	1.5561	2.6206	3.3290	1.0960	1.0960	3.3290	2.6199	3.8418	3.2459	3.2484	3.8420	2.2089	2.2089
C5	1.4685	2.4843	2.3839	2.3839		2.8473	1.5561	2.8464	3.3290	2.6199	2.6206	3.3290	1.0960	1.0960	3.2484	3.8420	2.2089	2.2089	3.8418	3.2459
C6	2.4843	1.4685	1.5561	2.8464	2.8473		2.3839	2.3839	2.2089	2.2089	3.8418	3.2459	3.2484	3.8420	1.0960	1.0960	3.3290	2.6199	2.6206	3.3290
C7	2.4843	1.4685	2.8464	2.8473	1.5561	2.3839		2.3839	3.8418	3.2459	3.2484	3.8420	2.2089	2.2089	2.6206	3.3290	1.0960	1.0960	3.3290	2.6199
C8	2.4843	1.4685	2.8473	1.5561	2.8464	2.3839	2.3839		3.2484	3.8420	2.2089	2.2089	3.8418	3.2459	3.3290	2.6199	2.6206	3.3290	1.0960	1.0960
H9	2.0827	3.2310	1.0960	2.6206	3.3290	2.2089	3.8418	3.2484		1.7686	3.6024	2.3762	3.6024	4.1448	2.9517	2.3636	4.7719	4.3075	3.3539	4.3096
H10	2.0826	3.2300	1.0960	3.3290	2.6199	2.2089	3.2459	3.8420	1.7686		4.1448	3.6023	2.3762	3.6023	2.3636	2.9525	4.3075	3.3492	4.3096	4.7709
H11	2.0827	3.2310	3.3290	1.0960	2.6206	3.8418	3.2484	2.2089	3.6024	4.1448		1.7686	3.6024	2.3762	4.7719	4.3075	3.3539	4.3096	2.9517	2.3636
H12	2.0826	3.2300	2.6199	1.0960	3.3290	3.2459	3.8420	2.2089	2.3762	3.6023	1.7686		4.1448	3.6023	4.3075	3.3492	4.3096	4.7709	2.3636	2.9525
H13	2.0827	3.2310	2.6206	3.3290	1.0960	3.2484	2.2089	3.8418	3.6024	2.3762	3.6024	4.1448		1.7686	3.3539	4.3096	2.9517	2.3636	4.7719	4.3075
H14	2.0826	3.2300	3.3290	2.6199	1.0960	3.8420	2.2089	3.2459	4.1448	3.6023	2.3762	3.6023	1.7686		4.3096	4.7709	2.3636	2.9525	4.3075	3.3492
H15	3.2310	2.0827	2.2089	3.8418	3.2484	1.0960	2.6206	3.3290	2.9517	2.3636	4.7719	4.3075	3.3539	4.3096		1.7686	3.6024	2.3762	3.6024	4.1448
H16	3.2300	2.0826	2.2089	3.2459	3.8420	1.0960	3.3290	2.6199	2.3636	2.9525	4.3075	3.3492	4.3096	4.7709	1.7686		4.1448	3.6023	2.3762	3.6023
H17	3.2310	2.0827	3.8418	3.2484	2.2089	3.3290	1.0960	2.6206	4.7719	4.3075	3.3539	4.3096	2.9517	2.3636	3.6024	4.1448		1.7686	3.6024	2.3762
H18	3.2300	2.0826	3.2459	3.8420	2.2089	2.6199	1.0960	3.3290	4.3075	3.3492	4.3096	4.7709	2.3636	2.9525	2.3762	3.6023	1.7686		4.1448	3.6023
H19	3.2310	2.0827	3.2484	2.2089	3.8418	2.6206	3.3290	1.0960	3.3539	4.3096	2.9517	2.3636	4.7719	4.3075	3.6024	2.3762	3.6024	4.1448		1.7686
H20	3.2300	2.0826	3.8420	2.2089	3.2459	3.3290	2.6199	1.0960	4.3096	4.7709	2.3636	2.9525	4.3075	3.3492	4.1448	3.6023	2.3762	3.6023	1.7686

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.409	N1	C3	H9	107.719
N1	C3	H10	107.716	N1	C4	C8	110.409
N1	C4	H11	107.719	N1	C4	H12	107.716
N1	C5	C7	110.409	N1	C5	H13	107.719
N1	C5	H14	107.716	N2	C6	C3	110.409
N2	C6	H15	107.719	N2	C6	H16	107.716
N2	C7	C5	110.409	N2	C7	H17	107.719
N2	C7	H18	107.716	N2	C8	C4	110.409
N2	C8	H19	107.719	N2	C8	H20	107.716
C3	N1	C4	108.517	C3	N1	C5	108.517
C3	C6	H15	111.616	C3	C6	H16	111.616
C4	N1	C5	108.517	C4	C8	H19	111.616
C4	C8	H20	111.616	C5	C6	H15	101.495
C5	C6	H16	150.884	C6	N2	C7	108.517
C6	N2	C8	108.517	C6	C3	H9	111.616
C6	C3	H10	111.616	C7	N2	C8	108.517
C7	C5	H13	111.616	C7	C5	H14	111.616
C8	C4	H11	111.616	C8	C4	H12	111.616
H9	C3	H10	107.585	H11	C4	H12	107.585
H13	C5	H14	107.584	H15	C6	H16	107.585
H17	C7	H18	107.585	H19	C8	H20	107.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)