CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-344.311425
Energy at 298.15K
Nuclear repulsion energy	425.597922

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3119	2929	0.00
2	A₁'	1536	1443	0.00
3	A₁'	1389	1305	0.00
4	A₁'	1008	947	0.00
5	A₁'	828	777	0.00
6	A₁'	608	571	0.00
7	A₁"	3164	2972	0.00
8	A₁"	1284	1206	0.00
9	A₁"	1032	969	0.00
10	A₁"	62i	59i	0.00
11	A₂'	3184	2991	0.00
12	A₂'	1211	1138	0.00
13	A₂'	823	773	0.00
14	A₂"	3109	2920	86.19
15	A₂"	1523	1430	6.85
16	A₂"	1405	1320	7.11
17	A₂"	1001	940	15.83
18	A₂"	780	733	74.28
19	E'	3189	2995	77.38
19	E'	3189	2995	77.38
20	E'	3116	2926	115.18
20	E'	3116	2926	115.18
21	E'	1526	1433	9.64
21	E'	1526	1433	9.64
22	E'	1376	1293	14.40
22	E'	1376	1293	14.40
23	E'	1357	1275	0.22
23	E'	1357	1275	0.22
24	E'	1123	1054	38.52
24	E'	1123	1054	38.52
25	E'	932	875	6.58
25	E'	932	875	6.58
26	E'	845	793	2.81
26	E'	845	793	2.81
27	E'	425	399	0.01
27	E'	425	399	0.01
28	E"	3166	2974	0.00
28	E"	3166	2974	0.00
29	E"	3108	2919	0.00
29	E"	3108	2919	0.00
30	E"	1511	1419	0.00
30	E"	1511	1419	0.00
31	E"	1369	1286	0.00
31	E"	1369	1286	0.00
32	E"	1346	1264	0.00
32	E"	1346	1264	0.00
33	E"	1223	1149	0.00
33	E"	1223	1149	0.00
34	E"	1069	1004	0.00
34	E"	1069	1004	0.00
35	E"	584	549	0.00
35	E"	584	549	0.00
36	E"	324	305	0.00
36	E"	324	305	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41059.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 38563.3 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 MP2=FULL/6-31+G**

A	B	C
0.08918	0.08386	0.08386

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	0.000	1.378	0.777
C4	1.194	-0.689	0.777
C5	-1.194	-0.689	0.777
C6	0.000	1.378	-0.777
C7	-1.194	-0.689	-0.777
C8	1.194	-0.689	-0.777
H9	0.881	1.882	1.179
H10	-0.881	1.882	1.179
H11	1.189	-1.704	1.179
H12	2.070	-0.178	1.179
H13	-2.070	-0.178	1.179
H14	-1.189	-1.704	1.179
H15	-0.881	1.882	-1.179
H16	0.881	1.882	-1.179
H17	-1.189	-1.704	-1.179
H18	-2.070	-0.178	-1.179
H19	2.070	-0.178	-1.179
H20	1.189	-1.704	-1.179

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		2.5703	1.4692	1.4692	1.4692	2.4803	2.4803	2.4803	2.0807	2.0807	2.0807	2.0807	2.0807	2.0807	3.2230	3.2230	3.2230	3.2230	3.2230	3.2230
N2	2.5703		2.4803	2.4803	2.4803	1.4692	1.4692	1.4692	3.2230	3.2230	3.2230	3.2230	3.2230	3.2230	2.0807	2.0807	2.0807	2.0807	2.0807	2.0807
C3	1.4692	2.4803		2.3875	2.3875	1.5537	2.8485	2.8485	1.0915	1.0915	3.3283	2.6210	2.6210	3.3283	2.2031	2.2031	3.8392	3.2452	3.2452	3.8392
C4	1.4692	2.4803	2.3875		2.3875	2.8485	2.8485	1.5537	2.6210	3.3283	1.0915	1.0915	3.3283	2.6210	3.8392	3.2452	3.2452	3.8392	2.2031	2.2031
C5	1.4692	2.4803	2.3875	2.3875		2.8485	1.5537	2.8485	3.3283	2.6210	2.6210	3.3283	1.0915	1.0915	3.2452	3.8392	2.2031	2.2031	3.8392	3.2452
C6	2.4803	1.4692	1.5537	2.8485	2.8485		2.3875	2.3875	2.2031	2.2031	3.8392	3.2452	3.2452	3.8392	1.0915	1.0915	3.3283	2.6210	2.6210	3.3283
C7	2.4803	1.4692	2.8485	2.8485	1.5537	2.3875		2.3875	3.8392	3.2452	3.2452	3.8392	2.2031	2.2031	2.6210	3.3283	1.0915	1.0915	3.3283	2.6210
C8	2.4803	1.4692	2.8485	1.5537	2.8485	2.3875	2.3875		3.2452	3.8392	2.2031	2.2031	3.8392	3.2452	3.3283	2.6210	2.6210	3.3283	1.0915	1.0915
H9	2.0807	3.2230	1.0915	2.6210	3.3283	2.2031	3.8392	3.2452		1.7625	3.5992	2.3782	3.5992	4.1407	2.9432	2.3571	4.7646	4.3023	3.3484	4.3023
H10	2.0807	3.2230	1.0915	3.3283	2.6210	2.2031	3.2452	3.8392	1.7625		4.1407	3.5992	2.3782	3.5992	2.3571	2.9432	4.3023	3.3484	4.3023	4.7646
H11	2.0807	3.2230	3.3283	1.0915	2.6210	3.8392	3.2452	2.2031	3.5992	4.1407		1.7625	3.5992	2.3782	4.7646	4.3023	3.3484	4.3023	2.9432	2.3571
H12	2.0807	3.2230	2.6210	1.0915	3.3283	3.2452	3.8392	2.2031	2.3782	3.5992	1.7625		4.1407	3.5992	4.3023	3.3484	4.3023	4.7646	2.3571	2.9432
H13	2.0807	3.2230	2.6210	3.3283	1.0915	3.2452	2.2031	3.8392	3.5992	2.3782	3.5992	4.1407		1.7625	3.3484	4.3023	2.9432	2.3571	4.7646	4.3023
H14	2.0807	3.2230	3.3283	2.6210	1.0915	3.8392	2.2031	3.2452	4.1407	3.5992	2.3782	3.5992	1.7625		4.3023	4.7646	2.3571	2.9432	4.3023	3.3484
H15	3.2230	2.0807	2.2031	3.8392	3.2452	1.0915	2.6210	3.3283	2.9432	2.3571	4.7646	4.3023	3.3484	4.3023		1.7625	3.5992	2.3782	3.5992	4.1407
H16	3.2230	2.0807	2.2031	3.2452	3.8392	1.0915	3.3283	2.6210	2.3571	2.9432	4.3023	3.3484	4.3023	4.7646	1.7625		4.1407	3.5992	2.3782	3.5992
H17	3.2230	2.0807	3.8392	3.2452	2.2031	3.3283	1.0915	2.6210	4.7646	4.3023	3.3484	4.3023	2.9432	2.3571	3.5992	4.1407		1.7625	3.5992	2.3782
H18	3.2230	2.0807	3.2452	3.8392	2.2031	2.6210	1.0915	3.3283	4.3023	3.3484	4.3023	4.7646	2.3571	2.9432	2.3782	3.5992	1.7625		4.1407	3.5992
H19	3.2230	2.0807	3.2452	2.2031	3.8392	2.6210	3.3283	1.0915	3.3484	4.3023	2.9432	2.3571	4.7646	4.3023	3.5992	2.3782	3.5992	4.1407		1.7625
H20	3.2230	2.0807	3.8392	2.2031	3.2452	3.3283	2.6210	1.0915	4.3023	4.7646	2.3571	2.9432	4.3023	3.3484	4.1407	3.5992	2.3782	3.5992	1.7625

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.243	N1	C3	H9	107.782
N1	C3	H10	107.782	N1	C4	C8	110.243
N1	C4	H11	107.782	N1	C4	H12	107.782
N1	C5	C7	110.243	N1	C5	H13	107.782
N1	C5	H14	107.782	N2	C6	C3	110.243
N2	C6	H15	107.782	N2	C6	H16	107.782
N2	C7	C5	110.243	N2	C7	H17	107.782
N2	C7	H18	107.782	N2	C8	C4	110.243
N2	C8	H19	107.782	N2	C8	H20	107.782
C3	N1	C4	108.688	C3	N1	C5	108.688
C3	C6	H15	111.594	C3	C6	H16	111.594
C4	N1	C5	108.688	C4	C8	H19	111.594
C4	C8	H20	111.594	C5	C6	H15	101.372
C5	C6	H16	150.911	C6	N2	C7	108.688
C6	N2	C8	108.688	C6	C3	H9	111.594
C6	C3	H10	111.594	C7	N2	C8	108.688
C7	C5	H13	111.594	C7	C5	H14	111.594
C8	C4	H11	111.594	C8	C4	H12	111.594
H9	C3	H10	107.677	H11	C4	H12	107.677
H13	C5	H14	107.677	H15	C6	H16	107.677
H17	C7	H18	107.677	H19	C8	H20	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-344.311539
Energy at 298.15K	-344.328735
HF Energy	-343.073417
Nuclear repulsion energy	425.998468

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	2972	0.00
2	A₁	3118	2929	0.00
3	A₁	1539	1445	0.00
4	A₁	1389	1305	0.00
5	A₁	1283	1205	0.00
6	A₁	1039	976	0.00
7	A₁	1006	945	0.00
8	A₁	829	779	0.00
9	A₁	606	569	0.00
10	A₁	88	82	0.00
11	A₂	3183	2990	0.94
12	A₂	3109	2920	81.65
13	A₂	1526	1433	6.43
14	A₂	1407	1321	6.24
15	A₂	1209	1136	0.00
16	A₂	1006	945	16.03
17	A₂	821	771	8.22
18	A₂	775	728	64.58
19	E	3188	2995	74.94
19	E	3188	2995	74.94
20	E	3166	2973	2.72
20	E	3166	2973	2.72
21	E	3116	2926	112.65
21	E	3116	2926	112.65
22	E	3108	2919	1.19
22	E	3108	2919	1.19
23	E	1527	1435	9.19
23	E	1527	1435	9.19
24	E	1515	1423	0.30
24	E	1515	1423	0.30
25	E	1376	1292	4.47
25	E	1376	1292	4.47
26	E	1372	1288	9.34
26	E	1372	1288	9.34
27	E	1360	1277	0.69
27	E	1360	1277	0.69
28	E	1335	1254	0.46
28	E	1335	1254	0.46
29	E	1225	1151	0.28
29	E	1225	1151	0.28
30	E	1120	1052	37.88
30	E	1120	1052	37.88
31	E	1071	1006	0.04
31	E	1071	1006	0.04
32	E	932	876	6.79
32	E	932	876	6.79
33	E	848	796	2.66
33	E	848	796	2.66
34	E	584	548	0.04
34	E	584	548	0.04
35	E	424	398	0.02
35	E	424	398	0.02
36	E	329	309	0.00
36	E	329	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41142.5 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 38641.1 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=FULL/6-31+G**

A	B	C
0.08929	0.08417	0.08417

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.286
N2	0.000	0.000	-1.286
C3	0.073	1.375	0.773
C4	1.155	-0.751	0.773
C5	-1.228	-0.625	0.773
C6	-0.073	1.375	-0.773
C7	-1.155	-0.751	-0.773
C8	1.228	-0.625	-0.773
H9	1.034	1.790	1.083
H10	-0.712	1.963	1.252
H11	1.034	-1.790	1.083
H12	2.056	-0.365	1.252
H13	-2.067	-0.000	1.083
H14	-1.344	-1.598	1.252
H15	-1.034	1.790	-1.083
H16	0.712	1.963	-1.252
H17	-1.034	-1.790	-1.083
H18	-2.056	-0.365	-1.252
H19	2.067	-0.000	-1.083
H20	1.344	-1.598	-1.252

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		2.5724	1.4700	1.4700	1.4700	2.4770	2.4770	2.4770	2.0772	2.0887	2.0772	2.0887	2.0772	2.0887	3.1445	3.2870	3.1445	3.2870	3.1445	3.2870
N2	2.5724		2.4770	2.4770	2.4770	1.4700	1.4700	1.4700	3.1445	3.2870	3.1445	3.2870	3.1445	3.2870	2.0772	2.0887	2.0772	2.0887	2.0772	2.0887
C3	1.4700	2.4770		2.3856	2.3856	1.5521	2.9009	2.7787	1.0916	1.0916	3.3228	2.6819	2.5629	3.3288	2.2001	2.2031	3.8327	3.4149	3.0518	3.8156
C4	1.4700	2.4770	2.3856		2.3856	2.9009	2.7787	1.5521	2.5629	3.3288	1.0916	1.0916	3.3228	2.6819	3.8327	3.4149	3.0518	3.8156	2.2001	2.2031
C5	1.4700	2.4770	2.3856	2.3856		2.7787	1.5521	2.9009	3.3228	2.6819	2.5629	3.3288	1.0916	1.0916	3.0518	3.8156	2.2001	2.2031	3.8327	3.4149
C6	2.4770	1.4700	1.5521	2.9009	2.7787		2.3856	2.3856	2.2001	2.2031	3.8327	3.4149	3.0518	3.8156	1.0916	1.0916	3.3228	2.6819	2.5629	3.3288
C7	2.4770	1.4700	2.9009	2.7787	1.5521	2.3856		2.3856	3.8327	3.4149	3.0518	3.8156	2.2001	2.2031	2.5629	3.3288	1.0916	1.0916	3.3228	2.6819
C8	2.4770	1.4700	2.7787	1.5521	2.9009	2.3856	2.3856		3.0518	3.8156	2.2001	2.2031	3.8327	3.4149	3.3228	2.6819	2.5629	3.3288	1.0916	1.0916
H9	2.0772	3.1445	1.0916	2.5629	3.3228	2.2001	3.8327	3.0518		1.7623	3.5806	2.3916	3.5806	4.1431	2.9944	2.3637	4.6677	4.4324	2.9946	4.1271
H10	2.0887	3.2870	1.0916	3.3288	2.6819	2.2031	3.4149	3.8156	1.7623		4.1431	3.6172	2.3916	3.6172	2.3637	2.8809	4.4324	3.6741	4.1271	4.8150
H11	2.0772	3.1445	3.3228	1.0916	2.5629	3.8327	3.0518	2.2001	3.5806	4.1431		1.7623	3.5806	2.3916	4.6677	4.4324	2.9946	4.1271	2.9944	2.3637
H12	2.0887	3.2870	2.6819	1.0916	3.3288	3.4149	3.8156	2.2031	2.3916	3.6172	1.7623		4.1431	3.6172	4.4324	3.6741	4.1271	4.8150	2.3637	2.8809
H13	2.0772	3.1445	2.5629	3.3228	1.0916	3.0518	2.2001	3.8327	3.5806	2.3916	3.5806	4.1431		1.7623	2.9946	4.1271	2.9944	2.3637	4.6677	4.4324
H14	2.0887	3.2870	3.3288	2.6819	1.0916	3.8156	2.2031	3.4149	4.1431	3.6172	2.3916	3.6172	1.7623		4.1271	4.8150	2.3637	2.8809	4.4324	3.6741
H15	3.1445	2.0772	2.2001	3.8327	3.0518	1.0916	2.5629	3.3228	2.9944	2.3637	4.6677	4.4324	2.9946	4.1271		1.7623	3.5806	2.3916	3.5806	4.1431
H16	3.2870	2.0887	2.2031	3.4149	3.8156	1.0916	3.3288	2.6819	2.3637	2.8809	4.4324	3.6741	4.1271	4.8150	1.7623		4.1431	3.6172	2.3916	3.6172
H17	3.1445	2.0772	3.8327	3.0518	2.2001	3.3228	1.0916	2.5629	4.6677	4.4324	2.9946	4.1271	2.9944	2.3637	3.5806	4.1431		1.7623	3.5806	2.3916
H18	3.2870	2.0887	3.4149	3.8156	2.2031	2.6819	1.0916	3.3288	4.4324	3.6741	4.1271	4.8150	2.3637	2.8809	2.3916	3.6172	1.7623		4.1431	3.6172
H19	3.1445	2.0772	3.0518	2.2001	3.8327	2.5629	3.3228	1.0916	2.9946	4.1271	2.9944	2.3637	4.6677	4.4324	3.5806	2.3916	3.5806	4.1431		1.7623
H20	3.2870	2.0887	3.8156	2.2031	3.4149	3.3288	2.6819	1.0916	4.1271	4.8150	2.3637	2.8809	4.4324	3.6741	4.1431	3.6172	2.3916	3.6172	1.7623

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.071	N1	C3	H9	107.448
N1	C3	H10	108.346	N1	C4	C8	110.071
N1	C4	H11	107.448	N1	C4	H12	108.346
N1	C5	C7	110.071	N1	C5	H13	107.448
N1	C5	H14	108.346	N2	C6	C3	110.071
N2	C6	H15	107.448	N2	C6	H16	108.346
N2	C7	C5	110.071	N2	C7	H17	107.448
N2	C7	H18	108.346	N2	C8	C4	110.071
N2	C8	H19	107.448	N2	C8	H20	108.346
C3	N1	C4	108.476	C3	N1	C5	108.476
C3	C6	H15	111.463	C3	C6	H16	111.708
C4	N1	C5	108.476	C4	C8	H19	111.463
C4	C8	H20	111.708	C5	C6	H15	93.790
C5	C6	H16	158.546	C6	N2	C7	108.476
C6	N2	C8	108.476	C6	C3	H9	111.463
C6	C3	H10	111.708	C7	N2	C8	108.476
C7	C5	H13	111.463	C7	C5	H14	111.708
C8	C4	H11	111.463	C8	C4	H12	111.708
H9	C3	H10	107.644	H11	C4	H12	107.644
H13	C5	H14	107.644	H15	C6	H16	107.644
H17	C7	H18	107.644	H19	C8	H20	107.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)