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=FULL/cc-pVDZ

	hartrees
Energy at 0K	-344.272438
Energy at 298.15K	-344.289470
Nuclear repulsion energy	424.177916

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3089	2935	0.00
2	A₁'	1494	1420	0.00
3	A₁'	1363	1296	0.00
4	A₁'	1009	959	0.00
5	A₁'	831	790	0.00
6	A₁'	599	570	0.00
7	A₁"	3132	2977	0.00
8	A₁"	1266	1203	0.00
9	A₁"	1017	967	0.00
10	A₁"	12	12	0.00
11	A₂'	3152	2996	0.00
12	A₂'	1197	1138	0.00
13	A₂'	803	764	0.00
14	A₂"	3077	2924	105.34
15	A₂"	1483	1410	5.80
16	A₂"	1382	1313	5.73
17	A₂"	1000	950	21.74
18	A₂"	786	747	64.78
19	E'	3157	3001	73.58
19	E'	3157	3001	73.58
20	E'	3085	2932	103.36
20	E'	3085	2932	103.36
21	E'	1483	1410	9.96
21	E'	1483	1410	9.96
22	E'	1361	1293	11.27
22	E'	1361	1293	11.27
23	E'	1329	1263	0.01
23	E'	1329	1263	0.01
24	E'	1124	1068	37.42
24	E'	1124	1068	37.42
25	E'	929	883	5.83
25	E'	929	883	5.83
26	E'	832	790	2.90
26	E'	832	790	2.90
27	E'	422	401	0.00
27	E'	422	401	0.00
28	E"	3134	2979	0.00
28	E"	3134	2979	0.00
29	E"	3076	2923	0.00
29	E"	3076	2923	0.00
30	E"	1470	1397	0.00
30	E"	1470	1397	0.00
31	E"	1351	1284	0.00
31	E"	1351	1284	0.00
32	E"	1324	1258	0.00
32	E"	1324	1258	0.00
33	E"	1207	1148	0.00
33	E"	1207	1148	0.00
34	E"	1066	1013	0.00
34	E"	1066	1013	0.00
35	E"	585	556	0.00
35	E"	585	556	0.00
36	E"	328	312	0.00
36	E"	328	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40607.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 38593.5 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/cc-pVDZ

A	B	C
0.08902	0.08327	0.08327

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.296
N2	0.000	0.000	-1.296
C3	0.000	1.377	0.780
C4	1.193	-0.689	0.780
C5	-1.193	-0.689	0.780
C6	0.000	1.377	-0.780
C7	-1.193	-0.689	-0.780
C8	1.193	-0.689	-0.780
H9	0.890	1.890	1.183
H10	-0.890	1.890	1.183
H11	1.192	-1.716	1.183
H12	2.082	-0.174	1.183
H13	-2.082	-0.174	1.183
H14	-1.192	-1.716	1.183
H15	-0.890	1.890	-1.183
H16	0.890	1.890	-1.183
H17	-1.192	-1.716	-1.183
H18	-2.082	-0.174	-1.183
H19	2.082	-0.174	-1.183
H20	1.192	-1.716	-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		2.5917	1.4709	1.4709	1.4709	2.4911	2.4911	2.4911	2.0919	2.0919	2.0919	2.0919	2.0919	2.0919	3.2418	3.2418	3.2418	3.2418	3.2418	3.2418
N2	2.5917		2.4911	2.4911	2.4911	1.4709	1.4709	1.4709	3.2418	3.2418	3.2418	3.2418	3.2418	3.2418	2.0919	2.0919	2.0919	2.0919	2.0919	2.0919
C3	1.4709	2.4911		2.3858	2.3858	1.5597	2.8503	2.8503	1.1033	1.1033	3.3391	2.6275	2.6275	3.3391	2.2154	2.2154	3.8523	3.2549	3.2549	3.8523
C4	1.4709	2.4911	2.3858		2.3858	2.8503	2.8503	1.5597	2.6275	3.3391	1.1033	1.1033	3.3391	2.6275	3.8523	3.2549	3.2549	3.8523	2.2154	2.2154
C5	1.4709	2.4911	2.3858	2.3858		2.8503	1.5597	2.8503	3.3391	2.6275	2.6275	3.3391	1.1033	1.1033	3.2549	3.8523	2.2154	2.2154	3.8523	3.2549
C6	2.4911	1.4709	1.5597	2.8503	2.8503		2.3858	2.3858	2.2154	2.2154	3.8523	3.2549	3.2549	3.8523	1.1033	1.1033	3.3391	2.6275	2.6275	3.3391
C7	2.4911	1.4709	2.8503	2.8503	1.5597	2.3858		2.3858	3.8523	3.2549	3.2549	3.8523	2.2154	2.2154	2.6275	3.3391	1.1033	1.1033	3.3391	2.6275
C8	2.4911	1.4709	2.8503	1.5597	2.8503	2.3858	2.3858		3.2549	3.8523	2.2154	2.2154	3.8523	3.2549	3.3391	2.6275	2.6275	3.3391	1.1033	1.1033
H9	2.0919	3.2418	1.1033	2.6275	3.3391	2.2154	3.8523	3.2549		1.7797	3.6181	2.3835	3.6181	4.1632	2.9610	2.3665	4.7888	4.3233	3.3588	4.3233
H10	2.0919	3.2418	1.1033	3.3391	2.6275	2.2154	3.2549	3.8523	1.7797		4.1632	3.6181	2.3835	3.6181	2.3665	2.9610	4.3233	3.3588	4.3233	4.7888
H11	2.0919	3.2418	3.3391	1.1033	2.6275	3.8523	3.2549	2.2154	3.6181	4.1632		1.7797	3.6181	2.3835	4.7888	4.3233	3.3588	4.3233	2.9610	2.3665
H12	2.0919	3.2418	2.6275	1.1033	3.3391	3.2549	3.8523	2.2154	2.3835	3.6181	1.7797		4.1632	3.6181	4.3233	3.3588	4.3233	4.7888	2.3665	2.9610
H13	2.0919	3.2418	2.6275	3.3391	1.1033	3.2549	2.2154	3.8523	3.6181	2.3835	3.6181	4.1632		1.7797	3.3588	4.3233	2.9610	2.3665	4.7888	4.3233
H14	2.0919	3.2418	3.3391	2.6275	1.1033	3.8523	2.2154	3.2549	4.1632	3.6181	2.3835	3.6181	1.7797		4.3233	4.7888	2.3665	2.9610	4.3233	3.3588
H15	3.2418	2.0919	2.2154	3.8523	3.2549	1.1033	2.6275	3.3391	2.9610	2.3665	4.7888	4.3233	3.3588	4.3233		1.7797	3.6181	2.3835	3.6181	4.1632
H16	3.2418	2.0919	2.2154	3.2549	3.8523	1.1033	3.3391	2.6275	2.3665	2.9610	4.3233	3.3588	4.3233	4.7888	1.7797		4.1632	3.6181	2.3835	3.6181
H17	3.2418	2.0919	3.8523	3.2549	2.2154	3.3391	1.1033	2.6275	4.7888	4.3233	3.3588	4.3233	2.9610	2.3665	3.6181	4.1632		1.7797	3.6181	2.3835
H18	3.2418	2.0919	3.2549	3.8523	2.2154	2.6275	1.1033	3.3391	4.3233	3.3588	4.3233	4.7888	2.3665	2.9610	2.3835	3.6181	1.7797		4.1632	3.6181
H19	3.2418	2.0919	3.2549	2.2154	3.8523	2.6275	3.3391	1.1033	3.3588	4.3233	2.9610	2.3665	4.7888	4.3233	3.6181	2.3835	3.6181	4.1632		1.7797
H20	3.2418	2.0919	3.8523	2.2154	3.2549	3.3391	2.6275	1.1033	4.3233	4.7888	2.3665	2.9610	4.3233	3.3588	4.1632	3.6181	2.3835	3.6181	1.7797

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.537	N1	C3	H9	107.861
N1	C3	H10	107.861	N1	C4	C8	110.537
N1	C4	H11	107.861	N1	C4	H12	107.861
N1	C5	C7	110.537	N1	C5	H13	107.861
N1	C5	H14	107.861	N2	C6	C3	110.537
N2	C6	H15	107.861	N2	C6	H16	107.861
N2	C7	C5	110.537	N2	C7	H17	107.861
N2	C7	H18	107.861	N2	C8	C4	110.537
N2	C8	H19	107.861	N2	C8	H20	107.861
C3	N1	C4	108.384	C3	N1	C5	108.384
C3	C6	H15	111.448	C3	C6	H16	111.448
C4	N1	C5	108.384	C4	C8	H19	111.448
C4	C8	H20	111.448	C5	C6	H15	101.493
C5	C6	H16	150.967	C6	N2	C7	108.384
C6	N2	C8	108.384	C6	C3	H9	111.448
C6	C3	H10	111.448	C7	N2	C8	108.384
C7	C5	H13	111.448	C7	C5	H14	111.448
C8	C4	H11	111.448	C8	C4	H12	111.448
H9	C3	H10	107.521	H11	C4	H12	107.521
H13	C5	H14	107.521	H15	C6	H16	107.521
H17	C7	H18	107.521	H19	C8	H20	107.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-344.272438
Energy at 298.15K	-344.289474
HF Energy	-343.072864
Nuclear repulsion energy	424.173720

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	2977	0.00
2	A₁	3089	2935	0.00
3	A₁	1494	1420	0.00
4	A₁	1363	1296	0.00
5	A₁	1266	1203	0.00
6	A₁	1017	967	0.00
7	A₁	1009	959	0.00
8	A₁	831	790	0.00
9	A₁	599	570	0.00
10	A₁	14	13	0.00
11	A₂	3152	2996	0.00
12	A₂	3076	2924	105.22
13	A₂	1483	1410	5.80
14	A₂	1382	1313	5.67
15	A₂	1197	1138	0.00
16	A₂	1000	950	21.72
17	A₂	804	764	0.00
18	A₂	786	747	64.83
19	E	3158	3001	73.19
19	E	3158	3001	73.19
20	E	3134	2979	0.00
20	E	3134	2979	0.00
21	E	3085	2932	103.49
21	E	3085	2932	103.49
22	E	3076	2923	0.00
22	E	3076	2923	0.00
23	E	1483	1410	9.93
23	E	1483	1410	9.93
24	E	1470	1397	0.00
24	E	1470	1397	0.00
25	E	1361	1293	11.25
25	E	1361	1293	11.25
26	E	1351	1284	0.00
26	E	1351	1284	0.00
27	E	1329	1263	0.01
27	E	1329	1263	0.01
28	E	1324	1258	0.00
28	E	1324	1258	0.00
29	E	1207	1148	0.00
29	E	1207	1148	0.00
30	E	1123	1068	37.37
30	E	1123	1068	37.37
31	E	1066	1013	0.00
31	E	1066	1013	0.00
32	E	929	883	5.83
32	E	929	883	5.83
33	E	832	790	2.91
33	E	832	790	2.91
34	E	585	556	0.00
34	E	585	556	0.00
35	E	422	401	0.00
35	E	422	401	0.00
36	E	328	312	0.00
36	E	328	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40608.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 38594.4 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 MP2=FULL/cc-pVDZ

A	B	C
0.08902	0.08327	0.08327

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.296
N2	0.000	0.000	-1.296
C3	-0.000	1.377	0.780
C4	1.193	-0.689	0.780
C5	-1.193	-0.689	0.780
C6	0.000	1.377	-0.780
C7	-1.193	-0.689	-0.780
C8	1.193	-0.689	-0.780
H9	0.890	1.890	1.183
H10	-0.890	1.890	1.183
H11	1.192	-1.715	1.183
H12	2.082	-0.174	1.183
H13	-2.082	-0.175	1.183
H14	-1.191	-1.716	1.183
H15	-0.890	1.890	-1.183
H16	0.890	1.890	-1.183
H17	-1.192	-1.715	-1.183
H18	-2.082	-0.174	-1.183
H19	2.082	-0.175	-1.183
H20	1.191	-1.716	-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		2.5920	1.4709	1.4709	1.4709	2.4912	2.4913	2.4913	2.0919	2.0919	2.0919	2.0919	2.0919	2.0919	3.2421	3.2418	3.2421	3.2418	3.2421	3.2418
N2	2.5920		2.4912	2.4913	2.4913	1.4709	1.4709	1.4709	3.2421	3.2418	3.2421	3.2418	3.2421	3.2418	2.0919	2.0919	2.0919	2.0919	2.0919	2.0919
C3	1.4709	2.4912		2.3857	2.3857	1.5597	2.8502	2.8504	1.1033	1.1033	3.3391	2.6274	2.6276	3.3391	2.2154	2.2154	3.8523	3.2546	3.2552	3.8523
C4	1.4709	2.4913	2.3857		2.3857	2.8502	2.8504	1.5597	2.6276	3.3391	1.1033	1.1033	3.3391	2.6274	3.8523	3.2546	3.2552	3.8523	2.2154	2.2154
C5	1.4709	2.4913	2.3857	2.3857		2.8504	1.5597	2.8502	3.3391	2.6274	2.6276	3.3391	1.1033	1.1033	3.2552	3.8523	2.2154	2.2154	3.8523	3.2546
C6	2.4912	1.4709	1.5597	2.8502	2.8504		2.3857	2.3857	2.2154	2.2154	3.8523	3.2546	3.2552	3.8523	1.1033	1.1033	3.3391	2.6274	2.6276	3.3391
C7	2.4913	1.4709	2.8502	2.8504	1.5597	2.3857		2.3857	3.8523	3.2546	3.2552	3.8523	2.2154	2.2154	2.6276	3.3391	1.1033	1.1033	3.3391	2.6274
C8	2.4913	1.4709	2.8504	1.5597	2.8502	2.3857	2.3857		3.2552	3.8523	2.2154	2.2154	3.8523	3.2546	3.3391	2.6274	2.6276	3.3391	1.1033	1.1033
H9	2.0919	3.2421	1.1033	2.6276	3.3391	2.2154	3.8523	3.2552		1.7797	3.6181	2.3835	3.6181	4.1632	2.9608	2.3664	4.7889	4.3229	3.3594	4.3235
H10	2.0919	3.2418	1.1033	3.3391	2.6274	2.2154	3.2546	3.8523	1.7797		4.1632	3.6180	2.3835	3.6180	2.3664	2.9610	4.3229	3.3581	4.3235	4.7886
H11	2.0919	3.2421	3.3391	1.1033	2.6276	3.8523	3.2552	2.2154	3.6181	4.1632		1.7797	3.6181	2.3835	4.7889	4.3229	3.3594	4.3235	2.9608	2.3664
H12	2.0919	3.2418	2.6274	1.1033	3.3391	3.2546	3.8523	2.2154	2.3835	3.6180	1.7797		4.1632	3.6180	4.3229	3.3581	4.3235	4.7886	2.3664	2.9610
H13	2.0919	3.2421	2.6276	3.3391	1.1033	3.2552	2.2154	3.8523	3.6181	2.3835	3.6181	4.1632		1.7797	3.3594	4.3235	2.9608	2.3664	4.7889	4.3229
H14	2.0919	3.2418	3.3391	2.6274	1.1033	3.8523	2.2154	3.2546	4.1632	3.6180	2.3835	3.6180	1.7797		4.3235	4.7886	2.3664	2.9610	4.3229	3.3581
H15	3.2421	2.0919	2.2154	3.8523	3.2552	1.1033	2.6276	3.3391	2.9608	2.3664	4.7889	4.3229	3.3594	4.3235		1.7797	3.6181	2.3835	3.6181	4.1632
H16	3.2418	2.0919	2.2154	3.2546	3.8523	1.1033	3.3391	2.6274	2.3664	2.9610	4.3229	3.3581	4.3235	4.7886	1.7797		4.1632	3.6180	2.3835	3.6180
H17	3.2421	2.0919	3.8523	3.2552	2.2154	3.3391	1.1033	2.6276	4.7889	4.3229	3.3594	4.3235	2.9608	2.3664	3.6181	4.1632		1.7797	3.6181	2.3835
H18	3.2418	2.0919	3.2546	3.8523	2.2154	2.6274	1.1033	3.3391	4.3229	3.3581	4.3235	4.7886	2.3664	2.9610	2.3835	3.6180	1.7797		4.1632	3.6180
H19	3.2421	2.0919	3.2552	2.2154	3.8523	2.6276	3.3391	1.1033	3.3594	4.3235	2.9608	2.3664	4.7889	4.3229	3.6181	2.3835	3.6181	4.1632		1.7797
H20	3.2418	2.0919	3.8523	2.2154	3.2546	3.3391	2.6274	1.1033	4.3235	4.7886	2.3664	2.9610	4.3229	3.3581	4.1632	3.6180	2.3835	3.6180	1.7797

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.544	N1	C3	H9	107.860
N1	C3	H10	107.858	N1	C4	C8	110.544
N1	C4	H11	107.860	N1	C4	H12	107.858
N1	C5	C7	110.544	N1	C5	H13	107.860
N1	C5	H14	107.858	N2	C6	C3	110.544
N2	C6	H15	107.860	N2	C6	H16	107.858
N2	C7	C5	110.544	N2	C7	H17	107.860
N2	C7	H18	107.858	N2	C8	C4	110.544
N2	C8	H19	107.860	N2	C8	H20	107.858
C3	N1	C4	108.377	C3	N1	C5	108.377
C3	C6	H15	111.447	C3	C6	H16	111.447
C4	N1	C5	108.377	C4	C8	H19	111.447
C4	C8	H20	111.447	C5	C6	H15	101.507
C5	C6	H16	150.953	C6	N2	C7	108.377
C6	N2	C8	108.377	C6	C3	H9	111.447
C6	C3	H10	111.447	C7	N2	C8	108.377
C7	C5	H13	111.447	C7	C5	H14	111.447
C8	C4	H11	111.447	C8	C4	H12	111.447
H9	C3	H10	107.520	H11	C4	H12	107.520
H13	C5	H14	107.520	H15	C6	H16	107.520
H17	C7	H18	107.520	H19	C8	H20	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)