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/cc-pVDZ

	hartrees
Energy at 0K	-344.251597
Energy at 298.15K	-344.268620
Nuclear repulsion energy	423.784595

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3083	2937	0.00
2	A₁'	1492	1421	0.00
3	A₁'	1361	1297	0.00
4	A₁'	1007	959	0.00
5	A₁'	829	790	0.00
6	A₁'	598	570	0.00
7	A₁"	3126	2977	0.00
8	A₁"	1264	1204	0.00
9	A₁"	1016	967	0.00
10	A₁"	14	14	0.00
11	A₂'	3146	2997	0.00
12	A₂'	1195	1138	0.00
13	A₂'	802	764	0.00
14	A₂"	3071	2925	106.01
15	A₂"	1481	1411	5.55
16	A₂"	1380	1314	5.92
17	A₂"	998	950	21.84
18	A₂"	785	747	64.47
19	E'	3151	3002	74.30
19	E'	3151	3002	74.30
20	E'	3079	2933	103.70
20	E'	3079	2933	103.70
21	E'	1481	1411	9.76
21	E'	1481	1411	9.76
22	E'	1358	1294	11.14
22	E'	1358	1294	11.14
23	E'	1327	1264	0.01
23	E'	1327	1264	0.01
24	E'	1121	1067	37.35
24	E'	1121	1067	37.35
25	E'	927	883	5.87
25	E'	927	883	5.87
26	E'	830	791	2.89
26	E'	830	791	2.89
27	E'	421	401	0.00
27	E'	421	401	0.00
28	E"	3128	2979	0.00
28	E"	3128	2979	0.00
29	E"	3070	2924	0.00
29	E"	3070	2924	0.00
30	E"	1468	1398	0.00
30	E"	1468	1398	0.00
31	E"	1349	1285	0.00
31	E"	1349	1285	0.00
32	E"	1322	1259	0.00
32	E"	1322	1259	0.00
33	E"	1206	1149	0.00
33	E"	1206	1149	0.00
34	E"	1063	1013	0.00
34	E"	1063	1013	0.00
35	E"	584	556	0.00
35	E"	584	556	0.00
36	E"	327	312	0.00
36	E"	327	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40535.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 38610.2 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/cc-pVDZ

A	B	C
0.08887	0.08311	0.08311

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.298
N2	0.000	0.000	-1.298
C3	0.000	1.379	0.781
C4	1.194	-0.689	0.781
C5	-1.194	-0.689	0.781
C6	0.000	1.379	-0.781
C7	-1.194	-0.689	-0.781
C8	1.194	-0.689	-0.781
H9	0.891	1.891	1.184
H10	-0.891	1.891	1.184
H11	1.193	-1.717	1.184
H12	2.083	-0.174	1.184
H13	-2.083	-0.174	1.184
H14	-1.193	-1.717	1.184
H15	-0.891	1.891	-1.184
H16	0.891	1.891	-1.184
H17	-1.193	-1.717	-1.184
H18	-2.083	-0.174	-1.184
H19	2.083	-0.174	-1.184
H20	1.193	-1.717	-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		2.5953	1.4724	1.4724	1.4724	2.4938	2.4938	2.4938	2.0937	2.0937	2.0937	2.0937	2.0937	2.0937	3.2450	3.2450	3.2450	3.2450	3.2450	3.2450
N2	2.5953		2.4938	2.4938	2.4938	1.4724	1.4724	1.4724	3.2450	3.2450	3.2450	3.2450	3.2450	3.2450	2.0937	2.0937	2.0937	2.0937	2.0937	2.0937
C3	1.4724	2.4938		2.3877	2.3877	1.5610	2.8527	2.8527	1.1043	1.1043	3.3419	2.6295	2.6295	3.3419	2.2173	2.2173	3.8556	3.2575	3.2575	3.8556
C4	1.4724	2.4938	2.3877		2.3877	2.8527	2.8527	1.5610	2.6295	3.3419	1.1043	1.1043	3.3419	2.6295	3.8556	3.2575	3.2575	3.8556	2.2173	2.2173
C5	1.4724	2.4938	2.3877	2.3877		2.8527	1.5610	2.8527	3.3419	2.6295	2.6295	3.3419	1.1043	1.1043	3.2575	3.8556	2.2173	2.2173	3.8556	3.2575
C6	2.4938	1.4724	1.5610	2.8527	2.8527		2.3877	2.3877	2.2173	2.2173	3.8556	3.2575	3.2575	3.8556	1.1043	1.1043	3.3419	2.6295	2.6295	3.3419
C7	2.4938	1.4724	2.8527	2.8527	1.5610	2.3877		2.3877	3.8556	3.2575	3.2575	3.8556	2.2173	2.2173	2.6295	3.3419	1.1043	1.1043	3.3419	2.6295
C8	2.4938	1.4724	2.8527	1.5610	2.8527	2.3877	2.3877		3.2575	3.8556	2.2173	2.2173	3.8556	3.2575	3.3419	2.6295	2.6295	3.3419	1.1043	1.1043
H9	2.0937	3.2450	1.1043	2.6295	3.3419	2.2173	3.8556	3.2575		1.7816	3.6210	2.3850	3.6210	4.1666	2.9637	2.3684	4.7927	4.3268	3.3612	4.3268
H10	2.0937	3.2450	1.1043	3.3419	2.6295	2.2173	3.2575	3.8556	1.7816		4.1666	3.6210	2.3850	3.6210	2.3684	2.9637	4.3268	3.3612	4.3268	4.7927
H11	2.0937	3.2450	3.3419	1.1043	2.6295	3.8556	3.2575	2.2173	3.6210	4.1666		1.7816	3.6210	2.3850	4.7927	4.3268	3.3612	4.3268	2.9637	2.3684
H12	2.0937	3.2450	2.6295	1.1043	3.3419	3.2575	3.8556	2.2173	2.3850	3.6210	1.7816		4.1666	3.6210	4.3268	3.3612	4.3268	4.7927	2.3684	2.9637
H13	2.0937	3.2450	2.6295	3.3419	1.1043	3.2575	2.2173	3.8556	3.6210	2.3850	3.6210	4.1666		1.7816	3.3612	4.3268	2.9637	2.3684	4.7927	4.3268
H14	2.0937	3.2450	3.3419	2.6295	1.1043	3.8556	2.2173	3.2575	4.1666	3.6210	2.3850	3.6210	1.7816		4.3268	4.7927	2.3684	2.9637	4.3268	3.3612
H15	3.2450	2.0937	2.2173	3.8556	3.2575	1.1043	2.6295	3.3419	2.9637	2.3684	4.7927	4.3268	3.3612	4.3268		1.7816	3.6210	2.3850	3.6210	4.1666
H16	3.2450	2.0937	2.2173	3.2575	3.8556	1.1043	3.3419	2.6295	2.3684	2.9637	4.3268	3.3612	4.3268	4.7927	1.7816		4.1666	3.6210	2.3850	3.6210
H17	3.2450	2.0937	3.8556	3.2575	2.2173	3.3419	1.1043	2.6295	4.7927	4.3268	3.3612	4.3268	2.9637	2.3684	3.6210	4.1666		1.7816	3.6210	2.3850
H18	3.2450	2.0937	3.2575	3.8556	2.2173	2.6295	1.1043	3.3419	4.3268	3.3612	4.3268	4.7927	2.3684	2.9637	2.3850	3.6210	1.7816		4.1666	3.6210
H19	3.2450	2.0937	3.2575	2.2173	3.8556	2.6295	3.3419	1.1043	3.3612	4.3268	2.9637	2.3684	4.7927	4.3268	3.6210	2.3850	3.6210	4.1666		1.7816
H20	3.2450	2.0937	3.8556	2.2173	3.2575	3.3419	2.6295	1.1043	4.3268	4.7927	2.3684	2.9637	4.3268	3.3612	4.1666	3.6210	2.3850	3.6210	1.7816

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.563	N1	C3	H9	107.839
N1	C3	H10	107.839	N1	C4	C8	110.563
N1	C4	H11	107.839	N1	C4	H12	107.839
N1	C5	C7	110.563	N1	C5	H13	107.839
N1	C5	H14	107.839	N2	C6	C3	110.563
N2	C6	H15	107.839	N2	C6	H16	107.839
N2	C7	C5	110.563	N2	C7	H17	107.839
N2	C7	H18	107.839	N2	C8	C4	110.563
N2	C8	H19	107.839	N2	C8	H20	107.839
C3	N1	C4	108.358	C3	N1	C5	108.358
C3	C6	H15	111.444	C3	C6	H16	111.444
C4	N1	C5	108.358	C4	C8	H19	111.444
C4	C8	H20	111.444	C5	C6	H15	101.480
C5	C6	H16	150.954	C6	N2	C7	108.358
C6	N2	C8	108.358	C6	C3	H9	111.444
C6	C3	H10	111.444	C7	N2	C8	108.358
C7	C5	H13	111.444	C7	C5	H14	111.444
C8	C4	H11	111.444	C8	C4	H12	111.444
H9	C3	H10	107.546	H11	C4	H12	107.546
H13	C5	H14	107.546	H15	C6	H16	107.546
H17	C7	H18	107.546	H19	C8	H20	107.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-344.251597
Energy at 298.15K	-344.268622
HF Energy	-343.072487
Nuclear repulsion energy	423.782773

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	2977	0.00
2	A₁	3083	2937	0.00
3	A₁	1492	1421	0.00
4	A₁	1361	1297	0.00
5	A₁	1264	1204	0.00
6	A₁	1016	967	0.00
7	A₁	1007	959	0.00
8	A₁	829	790	0.00
9	A₁	598	570	0.00
10	A₁	15	14	0.00
11	A₂	3146	2997	0.00
12	A₂	3071	2925	105.89
13	A₂	1481	1411	5.55
14	A₂	1380	1314	5.85
15	A₂	1195	1138	0.00
16	A₂	998	950	21.83
17	A₂	802	764	0.00
18	A₂	785	747	64.52
19	E	3151	3002	73.91
19	E	3151	3002	73.91
20	E	3128	2979	0.00
20	E	3128	2979	0.00
21	E	3080	2933	103.82
21	E	3080	2933	103.82
22	E	3070	2924	0.00
22	E	3070	2924	0.00
23	E	1481	1411	9.74
23	E	1481	1411	9.74
24	E	1468	1398	0.00
24	E	1468	1398	0.00
25	E	1358	1294	11.11
25	E	1358	1294	11.11
26	E	1349	1285	0.00
26	E	1349	1285	0.00
27	E	1327	1264	0.01
27	E	1327	1264	0.01
28	E	1322	1259	0.00
28	E	1322	1259	0.00
29	E	1206	1149	0.00
29	E	1206	1149	0.00
30	E	1121	1067	37.29
30	E	1121	1067	37.29
31	E	1063	1013	0.00
31	E	1063	1013	0.00
32	E	927	883	5.88
32	E	927	883	5.88
33	E	830	791	2.90
33	E	830	791	2.90
34	E	584	556	0.00
34	E	584	556	0.00
35	E	421	401	0.00
35	E	421	401	0.00
36	E	327	312	0.00
36	E	327	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40536.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 38611.0 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/cc-pVDZ

A	B	C
0.08888	0.08311	0.08311

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.298
N2	0.000	0.000	-1.298
C3	0.001	1.379	0.780
C4	1.193	-0.690	0.780
C5	-1.194	-0.689	0.780
C6	-0.001	1.379	-0.780
C7	-1.193	-0.690	-0.780
C8	1.194	-0.689	-0.780
H9	0.892	1.890	1.183
H10	-0.889	1.892	1.185
H11	1.191	-1.718	1.183
H12	2.083	-0.176	1.185
H13	-2.083	-0.172	1.183
H14	-1.194	-1.716	1.185
H15	-0.892	1.890	-1.183
H16	0.889	1.892	-1.185
H17	-1.191	-1.718	-1.183
H18	-2.083	-0.176	-1.185
H19	2.083	-0.172	-1.183
H20	1.194	-1.716	-1.185

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		2.5957	1.4724	1.4724	1.4724	2.4940	2.4940	2.4940	2.0936	2.0937	2.0936	2.0937	2.0936	2.0937	3.2444	3.2459	3.2444	3.2459	3.2444	3.2459
N2	2.5957		2.4940	2.4940	2.4940	1.4724	1.4724	1.4724	3.2444	3.2459	3.2444	3.2459	3.2444	3.2459	2.0936	2.0937	2.0936	2.0937	2.0936	2.0937
C3	1.4724	2.4940		2.3876	2.3876	1.5610	2.8533	2.8520	1.1043	1.1043	3.3418	2.6301	2.6288	3.3419	2.2173	2.2173	3.8556	3.2593	3.2556	3.8554
C4	1.4724	2.4940	2.3876		2.3876	2.8533	2.8520	1.5610	2.6288	3.3419	1.1043	1.1043	3.3418	2.6301	3.8556	3.2593	3.2556	3.8554	2.2173	2.2173
C5	1.4724	2.4940	2.3876	2.3876		2.8520	1.5610	2.8533	3.3418	2.6301	2.6288	3.3419	1.1043	1.1043	3.2556	3.8554	2.2173	2.2173	3.8556	3.2593
C6	2.4940	1.4724	1.5610	2.8533	2.8520		2.3876	2.3876	2.2173	2.2173	3.8556	3.2593	3.2556	3.8554	1.1043	1.1043	3.3418	2.6301	2.6288	3.3419
C7	2.4940	1.4724	2.8533	2.8520	1.5610	2.3876		2.3876	3.8556	3.2593	3.2556	3.8554	2.2173	2.2173	2.6288	3.3419	1.1043	1.1043	3.3418	2.6301
C8	2.4940	1.4724	2.8520	1.5610	2.8533	2.3876	2.3876		3.2556	3.8554	2.2173	2.2173	3.8556	3.2593	3.3418	2.6301	2.6288	3.3419	1.1043	1.1043
H9	2.0936	3.2444	1.1043	2.6288	3.3418	2.2173	3.8556	3.2556		1.7816	3.6208	2.3850	3.6208	4.1666	2.9642	2.3684	4.7919	4.3283	3.3577	4.3251
H10	2.0937	3.2459	1.1043	3.3419	2.6301	2.2173	3.2593	3.8554	1.7816		4.1666	3.6212	2.3850	3.6212	2.3684	2.9630	4.3283	3.3647	4.3251	4.7934
H11	2.0936	3.2444	3.3418	1.1043	2.6288	3.8556	3.2556	2.2173	3.6208	4.1666		1.7816	3.6208	2.3850	4.7919	4.3283	3.3577	4.3251	2.9642	2.3684
H12	2.0937	3.2459	2.6301	1.1043	3.3419	3.2593	3.8554	2.2173	2.3850	3.6212	1.7816		4.1666	3.6212	4.3283	3.3647	4.3251	4.7934	2.3684	2.9630
H13	2.0936	3.2444	2.6288	3.3418	1.1043	3.2556	2.2173	3.8556	3.6208	2.3850	3.6208	4.1666		1.7816	3.3577	4.3251	2.9642	2.3684	4.7919	4.3283
H14	2.0937	3.2459	3.3419	2.6301	1.1043	3.8554	2.2173	3.2593	4.1666	3.6212	2.3850	3.6212	1.7816		4.3251	4.7934	2.3684	2.9630	4.3283	3.3647
H15	3.2444	2.0936	2.2173	3.8556	3.2556	1.1043	2.6288	3.3418	2.9642	2.3684	4.7919	4.3283	3.3577	4.3251		1.7816	3.6208	2.3850	3.6208	4.1666
H16	3.2459	2.0937	2.2173	3.2593	3.8554	1.1043	3.3419	2.6301	2.3684	2.9630	4.3283	3.3647	4.3251	4.7934	1.7816		4.1666	3.6212	2.3850	3.6212
H17	3.2444	2.0936	3.8556	3.2556	2.2173	3.3418	1.1043	2.6288	4.7919	4.3283	3.3577	4.3251	2.9642	2.3684	3.6208	4.1666		1.7816	3.6208	2.3850
H18	3.2459	2.0937	3.2593	3.8554	2.2173	2.6301	1.1043	3.3419	4.3283	3.3647	4.3251	4.7934	2.3684	2.9630	2.3850	3.6212	1.7816		4.1666	3.6212
H19	3.2444	2.0936	3.2556	2.2173	3.8556	2.6288	3.3418	1.1043	3.3577	4.3251	2.9642	2.3684	4.7919	4.3283	3.6208	2.3850	3.6208	4.1666		1.7816
H20	3.2459	2.0937	3.8554	2.2173	3.2593	3.3419	2.6301	1.1043	4.3251	4.7934	2.3684	2.9630	4.3283	3.3647	4.1666	3.6212	2.3850	3.6212	1.7816

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.572	N1	C3	H9	107.831
N1	C3	H10	107.841	N1	C4	C8	110.572
N1	C4	H11	107.831	N1	C4	H12	107.841
N1	C5	C7	110.572	N1	C5	H13	107.831
N1	C5	H14	107.841	N2	C6	C3	110.572
N2	C6	H15	107.831	N2	C6	H16	107.841
N2	C7	C5	110.572	N2	C7	H17	107.831
N2	C7	H18	107.841	N2	C8	C4	110.572
N2	C8	H19	107.831	N2	C8	H20	107.841
C3	N1	C4	108.348	C3	N1	C5	108.348
C3	C6	H15	111.442	C3	C6	H16	111.444
C4	N1	C5	108.348	C4	C8	H19	111.442
C4	C8	H20	111.444	C5	C6	H15	101.404
C5	C6	H16	151.032	C6	N2	C7	108.348
C6	N2	C8	108.348	C6	C3	H9	111.442
C6	C3	H10	111.444	C7	N2	C8	108.348
C7	C5	H13	111.442	C7	C5	H14	111.444
C8	C4	H11	111.442	C8	C4	H12	111.444
H9	C3	H10	107.545	H11	C4	H12	107.545
H13	C5	H14	107.545	H15	C6	H16	107.545
H17	C7	H18	107.545	H19	C8	H20	107.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/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/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)