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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.092755
Energy at 298.15K	-343.110357
Nuclear repulsion energy	426.670472

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3203	2917	0.00
2	A₁'	1635	1489	0.00
3	A₁'	1491	1357	0.00
4	A₁'	1062	967	0.00
5	A₁'	875	797	0.00
6	A₁'	651	593	0.00
7	A₁"	3207	2921	0.00
8	A₁"	1360	1238	0.00
9	A₁"	1106	1007	0.00
10	A₁"	46	42	0.00
11	A₂'	3233	2944	0.00
12	A₂'	1278	1164	0.00
13	A₂'	865	788	0.00
14	A₂"	3183	2898	121.60
15	A₂"	1619	1475	6.07
16	A₂"	1499	1365	7.72
17	A₂"	1070	974	31.46
18	A₂"	847	772	67.37
19	E'	3245	2955	140.07
19	E'	3245	2955	140.07
20	E'	3190	2905	136.43
20	E'	3190	2905	136.43
21	E'	1615	1470	5.30
21	E'	1615	1470	5.30
22	E'	1470	1339	18.78
22	E'	1470	1339	18.78
23	E'	1436	1307	1.43
23	E'	1436	1307	1.43
24	E'	1191	1085	50.20
24	E'	1191	1085	50.20
25	E'	971	884	7.78
25	E'	971	884	7.78
26	E'	894	815	4.69
26	E'	894	815	4.69
27	E'	460	419	0.09
27	E'	460	419	0.09
28	E"	3215	2927	0.00
28	E"	3215	2927	0.00
29	E"	3175	2892	0.00
29	E"	3175	2892	0.00
30	E"	1601	1458	0.00
30	E"	1601	1458	0.00
31	E"	1462	1331	0.00
31	E"	1462	1331	0.00
32	E"	1422	1295	0.00
32	E"	1422	1295	0.00
33	E"	1317	1199	0.00
33	E"	1317	1199	0.00
34	E"	1133	1031	0.00
34	E"	1133	1031	0.00
35	E"	636	579	0.00
35	E"	636	579	0.00
36	E"	356	324	0.00
36	E"	356	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42902.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 39067.2 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 HF/aug-cc-pVDZ

A	B	C
0.08957	0.08431	0.08431

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.276
N2	0.000	0.000	-1.276
C3	0.000	1.374	0.778
C4	1.190	-0.687	0.778
C5	-1.190	-0.687	0.778
C6	0.000	1.374	-0.778
C7	-1.190	-0.687	-0.778
C8	1.190	-0.687	-0.778
H9	0.877	1.885	1.175
H10	-0.877	1.885	1.175
H11	1.194	-1.702	1.175
H12	2.071	-0.183	1.175
H13	-2.071	-0.183	1.175
H14	-1.194	-1.702	1.175
H15	-0.877	1.885	-1.175
H16	0.877	1.885	-1.175
H17	-1.194	-1.702	-1.175
H18	-2.071	-0.183	-1.175
H19	2.071	-0.183	-1.175
H20	1.194	-1.702	-1.175

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		2.5518	1.4616	1.4616	1.4616	2.4711	2.4711	2.4711	2.0813	2.0813	2.0813	2.0813	2.0813	2.0813	3.2136	3.2136	3.2136	3.2136	3.2136	3.2136
N2	2.5518		2.4711	2.4711	2.4711	1.4616	1.4616	1.4616	3.2136	3.2136	3.2136	3.2136	3.2136	3.2136	2.0813	2.0813	2.0813	2.0813	2.0813	2.0813
C3	1.4616	2.4711		2.3800	2.3800	1.5558	2.8434	2.8434	1.0898	1.0898	3.3234	2.6210	2.6210	3.3234	2.2006	2.2006	3.8341	3.2442	3.2442	3.8341
C4	1.4616	2.4711	2.3800		2.3800	2.8434	2.8434	1.5558	2.6210	3.3234	1.0898	1.0898	3.3234	2.6210	3.8341	3.2442	3.2442	3.8341	2.2006	2.2006
C5	1.4616	2.4711	2.3800	2.3800		2.8434	1.5558	2.8434	3.3234	2.6210	2.6210	3.3234	1.0898	1.0898	3.2442	3.8341	2.2006	2.2006	3.8341	3.2442
C6	2.4711	1.4616	1.5558	2.8434	2.8434		2.3800	2.3800	2.2006	2.2006	3.8341	3.2442	3.2442	3.8341	1.0898	1.0898	3.3234	2.6210	2.6210	3.3234
C7	2.4711	1.4616	2.8434	2.8434	1.5558	2.3800		2.3800	3.8341	3.2442	3.2442	3.8341	2.2006	2.2006	2.6210	3.3234	1.0898	1.0898	3.3234	2.6210
C8	2.4711	1.4616	2.8434	1.5558	2.8434	2.3800	2.3800		3.2442	3.8341	2.2006	2.2006	3.8341	3.2442	3.3234	2.6210	2.6210	3.3234	1.0898	1.0898
H9	2.0813	3.2136	1.0898	2.6210	3.3234	2.2006	3.8341	3.2442		1.7542	3.6007	2.3875	3.6007	4.1417	2.9321	2.3495	4.7617	4.2995	3.3496	4.2995
H10	2.0813	3.2136	1.0898	3.3234	2.6210	2.2006	3.2442	3.8341	1.7542		4.1417	3.6007	2.3875	3.6007	2.3495	2.9321	4.2995	3.3496	4.2995	4.7617
H11	2.0813	3.2136	3.3234	1.0898	2.6210	3.8341	3.2442	2.2006	3.6007	4.1417		1.7542	3.6007	2.3875	4.7617	4.2995	3.3496	4.2995	2.9321	2.3495
H12	2.0813	3.2136	2.6210	1.0898	3.3234	3.2442	3.8341	2.2006	2.3875	3.6007	1.7542		4.1417	3.6007	4.2995	3.3496	4.2995	4.7617	2.3495	2.9321
H13	2.0813	3.2136	2.6210	3.3234	1.0898	3.2442	2.2006	3.8341	3.6007	2.3875	3.6007	4.1417		1.7542	3.3496	4.2995	2.9321	2.3495	4.7617	4.2995
H14	2.0813	3.2136	3.3234	2.6210	1.0898	3.8341	2.2006	3.2442	4.1417	3.6007	2.3875	3.6007	1.7542		4.2995	4.7617	2.3495	2.9321	4.2995	3.3496
H15	3.2136	2.0813	2.2006	3.8341	3.2442	1.0898	2.6210	3.3234	2.9321	2.3495	4.7617	4.2995	3.3496	4.2995		1.7542	3.6007	2.3875	3.6007	4.1417
H16	3.2136	2.0813	2.2006	3.2442	3.8341	1.0898	3.3234	2.6210	2.3495	2.9321	4.2995	3.3496	4.2995	4.7617	1.7542		4.1417	3.6007	2.3875	3.6007
H17	3.2136	2.0813	3.8341	3.2442	2.2006	3.3234	1.0898	2.6210	4.7617	4.2995	3.3496	4.2995	2.9321	2.3495	3.6007	4.1417		1.7542	3.6007	2.3875
H18	3.2136	2.0813	3.2442	3.8341	2.2006	2.6210	1.0898	3.3234	4.2995	3.3496	4.2995	4.7617	2.3495	2.9321	2.3875	3.6007	1.7542		4.1417	3.6007
H19	3.2136	2.0813	3.2442	2.2006	3.8341	2.6210	3.3234	1.0898	3.3496	4.2995	2.9321	2.3495	4.7617	4.2995	3.6007	2.3875	3.6007	4.1417		1.7542
H20	3.2136	2.0813	3.8341	2.2006	3.2442	3.3234	2.6210	1.0898	4.2995	4.7617	2.3495	2.9321	4.2995	3.3496	4.1417	3.6007	2.3875	3.6007	1.7542

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.922	N1	C3	H9	108.452
N1	C3	H10	108.452	N1	C4	C8	109.922
N1	C4	H11	108.452	N1	C4	H12	108.452
N1	C5	C7	109.922	N1	C5	H13	108.452
N1	C5	H14	108.452	N2	C6	C3	109.922
N2	C6	H15	108.452	N2	C6	H16	108.452
N2	C7	C5	109.922	N2	C7	H17	108.452
N2	C7	H18	108.452	N2	C8	C4	109.922
N2	C8	H19	108.452	N2	C8	H20	108.452
C3	N1	C4	109.016	C3	N1	C5	109.016
C3	C6	H15	111.356	C3	C6	H16	111.356
C4	N1	C5	109.016	C4	C8	H19	111.356
C4	C8	H20	111.356	C5	C6	H15	101.661
C5	C6	H16	151.140	C6	N2	C7	109.016
C6	N2	C8	109.016	C6	C3	H9	111.356
C6	C3	H10	111.356	C7	N2	C8	109.016
C7	C5	H13	111.356	C7	C5	H14	111.356
C8	C4	H11	111.356	C8	C4	H12	111.356
H9	C3	H10	107.190	H11	C4	H12	107.190
H13	C5	H14	107.190	H15	C6	H16	107.190
H17	C7	H18	107.190	H19	C8	H20	107.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.756
2	N	-0.756
3	C	0.664
4	C	0.664
5	C	0.664
6	C	0.664
7	C	0.664
8	C	0.664
9	H	-0.206
10	H	-0.206
11	H	-0.206
12	H	-0.206
13	H	-0.206
14	H	-0.206
15	H	-0.206
16	H	-0.206
17	H	-0.206
18	H	-0.206
19	H	-0.206
20	H	-0.206

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	-47.230	0.000	0.000
y	0.000	-47.230	0.000
z	0.000	0.000	-58.866

Traceless
	x	y	z
x	5.818	0.000	0.000
y	0.000	5.818	0.000
z	0.000	0.000	-11.636

Polar
3z²-r²	-23.272
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	11.615	0.000	0.000
y	0.000	11.615	0.000
z	0.000	0.000	10.939

<r²> (average value of r²) Å²

<r²>	212.890
(<r²>)^1/2	14.591

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.092755
Energy at 298.15K	-343.110357
HF Energy	-343.092755
Nuclear repulsion energy	426.667453

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	2921	0.00
2	A₁	3203	2917	0.00
3	A₁	1635	1489	0.00
4	A₁	1491	1357	0.00
5	A₁	1360	1238	0.00
6	A₁	1106	1007	0.00
7	A₁	1062	967	0.00
8	A₁	875	797	0.00
9	A₁	651	593	0.00
10	A₁	46	42	0.00
11	A₂	3233	2944	0.00
12	A₂	3183	2898	121.59
13	A₂	1619	1475	6.06
14	A₂	1499	1365	7.73
15	A₂	1278	1164	0.00
16	A₂	1070	974	31.47
17	A₂	865	788	0.00
18	A₂	847	771	67.34
19	E	3245	2955	140.06
19	E	3245	2955	140.06
20	E	3215	2927	0.00
20	E	3215	2927	0.00
21	E	3190	2905	136.42
21	E	3190	2905	136.42
22	E	3175	2892	0.00
22	E	3175	2892	0.00
23	E	1615	1470	5.30
23	E	1615	1470	5.30
24	E	1601	1458	0.00
24	E	1601	1458	0.00
25	E	1470	1339	18.76
25	E	1470	1339	18.76
26	E	1462	1331	0.00
26	E	1462	1331	0.00
27	E	1436	1307	1.43
27	E	1436	1307	1.43
28	E	1423	1295	0.00
28	E	1423	1295	0.00
29	E	1317	1199	0.00
29	E	1317	1199	0.00
30	E	1191	1085	50.18
30	E	1191	1085	50.18
31	E	1133	1031	0.00
31	E	1133	1031	0.00
32	E	971	884	7.79
32	E	971	884	7.79
33	E	894	815	4.70
33	E	894	815	4.70
34	E	636	579	0.00
34	E	636	579	0.00
35	E	460	419	0.09
35	E	460	419	0.09
36	E	356	324	0.00
36	E	356	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42902.5 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 39067.0 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 HF/aug-cc-pVDZ

A	B	C
0.08956	0.08431	0.08431

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.276
N2	0.000	0.000	-1.276
C3	0.000	1.374	0.778
C4	1.190	-0.687	0.778
C5	-1.190	-0.687	0.778
C6	-0.000	1.374	-0.778
C7	-1.190	-0.687	-0.778
C8	1.190	-0.687	-0.778
H9	0.878	1.884	1.174
H10	-0.876	1.885	1.175
H11	1.193	-1.702	1.174
H12	2.071	-0.183	1.175
H13	-2.071	-0.182	1.174
H14	-1.194	-1.702	1.175
H15	-0.878	1.884	-1.174
H16	0.876	1.885	-1.175
H17	-1.193	-1.702	-1.174
H18	-2.071	-0.183	-1.175
H19	2.071	-0.182	-1.174
H20	1.194	-1.702	-1.175

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		2.5518	1.4616	1.4616	1.4616	2.4711	2.4711	2.4711	2.0813	2.0814	2.0813	2.0814	2.0813	2.0814	3.2134	3.2140	3.2134	3.2140	3.2134	3.2140
N2	2.5518		2.4711	2.4711	2.4711	1.4616	1.4616	1.4616	3.2134	3.2140	3.2134	3.2140	3.2134	3.2140	2.0813	2.0814	2.0813	2.0814	2.0813	2.0814
C3	1.4616	2.4711		2.3800	2.3800	1.5557	2.8436	2.8432	1.0898	1.0898	3.3234	2.6213	2.6208	3.3234	2.2006	2.2007	3.8341	3.2449	3.2436	3.8341
C4	1.4616	2.4711	2.3800		2.3800	2.8436	2.8432	1.5557	2.6208	3.3234	1.0898	1.0898	3.3234	2.6213	3.8341	3.2449	3.2436	3.8341	2.2006	2.2007
C5	1.4616	2.4711	2.3800	2.3800		2.8432	1.5557	2.8436	3.3234	2.6213	2.6208	3.3234	1.0898	1.0898	3.2436	3.8341	2.2006	2.2007	3.8341	3.2449
C6	2.4711	1.4616	1.5557	2.8436	2.8432		2.3800	2.3800	2.2006	2.2007	3.8341	3.2449	3.2436	3.8341	1.0898	1.0898	3.3234	2.6213	2.6208	3.3234
C7	2.4711	1.4616	2.8436	2.8432	1.5557	2.3800		2.3800	3.8341	3.2449	3.2436	3.8341	2.2006	2.2007	2.6208	3.3234	1.0898	1.0898	3.3234	2.6213
C8	2.4711	1.4616	2.8432	1.5557	2.8436	2.3800	2.3800		3.2436	3.8341	2.2006	2.2007	3.8341	3.2449	3.3234	2.6213	2.6208	3.3234	1.0898	1.0898
H9	2.0813	3.2134	1.0898	2.6208	3.3234	2.2006	3.8341	3.2436		1.7542	3.6006	2.3875	3.6006	4.1416	2.9324	2.3496	4.7613	4.3001	3.3484	4.2989
H10	2.0814	3.2140	1.0898	3.3234	2.6213	2.2007	3.2449	3.8341	1.7542		4.1416	3.6008	2.3875	3.6008	2.3496	2.9320	4.3001	3.3510	4.2989	4.7620
H11	2.0813	3.2134	3.3234	1.0898	2.6208	3.8341	3.2436	2.2006	3.6006	4.1416		1.7542	3.6006	2.3875	4.7613	4.3001	3.3484	4.2989	2.9324	2.3496
H12	2.0814	3.2140	2.6213	1.0898	3.3234	3.2449	3.8341	2.2007	2.3875	3.6008	1.7542		4.1416	3.6008	4.3001	3.3510	4.2989	4.7620	2.3496	2.9320
H13	2.0813	3.2134	2.6208	3.3234	1.0898	3.2436	2.2006	3.8341	3.6006	2.3875	3.6006	4.1416		1.7542	3.3484	4.2989	2.9324	2.3496	4.7613	4.3001
H14	2.0814	3.2140	3.3234	2.6213	1.0898	3.8341	2.2007	3.2449	4.1416	3.6008	2.3875	3.6008	1.7542		4.2989	4.7620	2.3496	2.9320	4.3001	3.3510
H15	3.2134	2.0813	2.2006	3.8341	3.2436	1.0898	2.6208	3.3234	2.9324	2.3496	4.7613	4.3001	3.3484	4.2989		1.7542	3.6006	2.3875	3.6006	4.1416
H16	3.2140	2.0814	2.2007	3.2449	3.8341	1.0898	3.3234	2.6213	2.3496	2.9320	4.3001	3.3510	4.2989	4.7620	1.7542		4.1416	3.6008	2.3875	3.6008
H17	3.2134	2.0813	3.8341	3.2436	2.2006	3.3234	1.0898	2.6208	4.7613	4.3001	3.3484	4.2989	2.9324	2.3496	3.6006	4.1416		1.7542	3.6006	2.3875
H18	3.2140	2.0814	3.2449	3.8341	2.2007	2.6213	1.0898	3.3234	4.3001	3.3510	4.2989	4.7620	2.3496	2.9320	2.3875	3.6008	1.7542		4.1416	3.6008
H19	3.2134	2.0813	3.2436	2.2006	3.8341	2.6208	3.3234	1.0898	3.3484	4.2989	2.9324	2.3496	4.7613	4.3001	3.6006	2.3875	3.6006	4.1416		1.7542
H20	3.2140	2.0814	3.8341	2.2007	3.2449	3.3234	2.6213	1.0898	4.2989	4.7620	2.3496	2.9320	4.3001	3.3510	4.1416	3.6008	2.3875	3.6008	1.7542

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.924	N1	C3	H9	108.444
N1	C3	H10	108.451	N1	C4	C8	109.924
N1	C4	H11	108.444	N1	C4	H12	108.450
N1	C5	C7	109.924	N1	C5	H13	108.444
N1	C5	H14	108.450	N2	C6	C3	109.924
N2	C6	H15	108.444	N2	C6	H16	108.451
N2	C7	C5	109.924	N2	C7	H17	108.444
N2	C7	H18	108.450	N2	C8	C4	109.924
N2	C8	H19	108.444	N2	C8	H20	108.450
C3	N1	C4	109.015	C3	N1	C5	109.015
C3	C6	H15	111.358	C3	C6	H16	111.363
C4	N1	C5	109.015	C4	C8	H19	111.358
C4	C8	H20	111.363	C5	C6	H15	101.631
C5	C6	H16	151.171	C6	N2	C7	109.015
C6	N2	C8	109.015	C6	C3	H9	111.358
C6	C3	H10	111.363	C7	N2	C8	109.015
C7	C5	H13	111.358	C7	C5	H14	111.363
C8	C4	H11	111.358	C8	C4	H12	111.363
H9	C3	H10	107.188	H11	C4	H12	107.188
H13	C5	H14	107.188	H15	C6	H16	107.188
H17	C7	H18	107.188	H19	C8	H20	107.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.757
2	N	-0.757
3	C	0.664
4	C	0.664
5	C	0.664
6	C	0.664
7	C	0.664
8	C	0.664
9	H	-0.206
10	H	-0.207
11	H	-0.206
12	H	-0.207
13	H	-0.206
14	H	-0.207
15	H	-0.206
16	H	-0.207
17	H	-0.206
18	H	-0.207
19	H	-0.206
20	H	-0.207

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	-47.231	0.000	0.000
y	0.000	-47.231	0.000
z	0.000	0.000	-58.866

Traceless
	x	y	z
x	5.817	0.000	0.000
y	0.000	5.817	0.000
z	0.000	0.000	-11.635

Polar
3z²-r²	-23.270
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	11.615	0.000	0.000
y	0.000	11.615	0.000
z	0.000	0.000	10.939

<r²> (average value of r²) Å²

<r²>	212.893
(<r²>)^1/2	14.591

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/aug-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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)