CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-343.075482
Energy at 298.15K	-343.092572
HF Energy	-343.075482
Nuclear repulsion energy	421.856016

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2991	0.00
2	A₁	3086	2962	0.00
3	A₁	1537	1475	0.00
4	A₁	1358	1304	0.00
5	A₁	1302	1250	0.00
6	A₁	1019	979	0.00
7	A₁	955	916	0.00
8	A₁	810	777	0.00
9	A₁	585	561	0.00
10	A₁	95	91	0.00
11	A₂	3139	3013	0.01
12	A₂	3071	2948	103.46
13	A₂	1527	1466	11.67
14	A₂	1399	1343	0.82
15	A₂	1230	1181	0.00
16	A₂	1000	960	19.68
17	A₂	810	777	0.01
18	A₂	716	688	69.26
19	E	3146	3020	58.50
19	E	3146	3020	58.46
20	E	3119	2994	0.02
20	E	3119	2994	0.02
21	E	3079	2955	81.14
21	E	3079	2955	81.16
22	E	3070	2947	0.01
22	E	3070	2947	0.01
23	E	1528	1467	19.00
23	E	1528	1467	19.00
24	E	1516	1456	0.01
24	E	1516	1456	0.01
25	E	1377	1322	5.47
25	E	1377	1322	5.46
26	E	1369	1314	0.00
26	E	1369	1314	0.00
27	E	1362	1307	0.00
27	E	1362	1307	0.00
28	E	1342	1289	5.30
28	E	1342	1289	5.30
29	E	1214	1166	0.00
29	E	1214	1166	0.00
30	E	1087	1044	26.96
30	E	1087	1044	26.96
31	E	1044	1002	0.01
31	E	1044	1002	0.01
32	E	901	864	2.86
32	E	901	864	2.86
33	E	838	804	7.64
33	E	838	804	7.64
34	E	583	560	0.00
34	E	583	560	0.00
35	E	417	400	0.09
35	E	417	400	0.09
36	E	330	317	0.00
36	E	330	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40700.3 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 39068.2 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 HSEh1PBE/3-21G*

A	B	C
0.08708	0.08254	0.08254

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	-0.004	1.397	0.782
C4	1.212	-0.695	0.782
C5	-1.208	-0.702	0.782
C6	0.004	1.397	-0.782
C7	-1.212	-0.695	-0.782
C8	1.208	-0.702	-0.782
H9	0.881	1.901	1.187
H10	-0.898	1.891	1.178
H11	1.206	-1.713	1.187
H12	2.087	-0.168	1.178
H13	-2.087	-0.188	1.187
H14	-1.189	-1.724	1.178
H15	-0.881	1.901	-1.187
H16	0.898	1.891	-1.178
H17	-1.206	-1.713	-1.187
H18	-2.087	-0.168	-1.178
H19	2.087	-0.188	-1.187
H20	1.189	-1.724	-1.178

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		2.5776	1.4862	1.4862	1.4862	2.4980	2.4980	2.4980	2.0977	2.0967	2.0977	2.0967	2.0977	2.0967	3.2435	3.2354	3.2435	3.2354	3.2435	3.2354
N2	2.5776		2.4980	2.4980	2.4980	1.4862	1.4862	1.4862	3.2435	3.2354	3.2435	3.2354	3.2435	3.2354	2.0977	2.0967	2.0977	2.0967	2.0977	2.0967
C3	1.4862	2.4980		2.4198	2.4198	1.5638	2.8779	2.8844	1.0959	1.0959	3.3620	2.6414	2.6485	3.3615	2.2136	2.2133	3.8726	3.2601	3.2803	3.8732
C4	1.4862	2.4980	2.4198		2.4198	2.8779	2.8844	1.5638	2.6485	3.3615	1.0959	1.0959	3.3620	2.6414	3.8726	3.2601	3.2803	3.8732	2.2136	2.2133
C5	1.4862	2.4980	2.4198	2.4198		2.8844	1.5638	2.8779	3.3620	2.6414	2.6485	3.3615	1.0959	1.0959	3.2803	3.8732	2.2136	2.2133	3.8726	3.2601
C6	2.4980	1.4862	1.5638	2.8779	2.8844		2.4198	2.4198	2.2136	2.2133	3.8726	3.2601	3.2803	3.8732	1.0959	1.0959	3.3620	2.6414	2.6485	3.3615
C7	2.4980	1.4862	2.8779	2.8844	1.5638	2.4198		2.4198	3.8726	3.2601	3.2803	3.8732	2.2136	2.2133	2.6485	3.3615	1.0959	1.0959	3.3620	2.6414
C8	2.4980	1.4862	2.8844	1.5638	2.8779	2.4198	2.4198		3.2803	3.8732	2.2136	2.2133	3.8726	3.2601	3.3620	2.6414	2.6485	3.3615	1.0959	1.0959
H9	2.0977	3.2435	1.0959	2.6485	3.3620	2.2136	3.8726	3.2803		1.7793	3.6291	2.3947	3.6291	4.1739	2.9564	2.3650	4.8017	4.3221	3.3846	4.3390
H10	2.0967	3.2354	1.0959	3.3615	2.6414	2.2133	3.2601	3.8732	1.7793		4.1739	3.6265	2.3947	3.6265	2.3650	2.9627	4.3221	3.3467	4.3390	4.7929
H11	2.0977	3.2435	3.3620	1.0959	2.6485	3.8726	3.2803	2.2136	3.6291	4.1739		1.7793	3.6291	2.3947	4.8017	4.3221	3.3846	4.3390	2.9564	2.3650
H12	2.0967	3.2354	2.6414	1.0959	3.3615	3.2601	3.8732	2.2133	2.3947	3.6265	1.7793		4.1739	3.6265	4.3221	3.3467	4.3390	4.7929	2.3650	2.9627
H13	2.0977	3.2435	2.6485	3.3620	1.0959	3.2803	2.2136	3.8726	3.6291	2.3947	3.6291	4.1739		1.7793	3.3846	4.3390	2.9564	2.3650	4.8017	4.3221
H14	2.0967	3.2354	3.3615	2.6414	1.0959	3.8732	2.2133	3.2601	4.1739	3.6265	2.3947	3.6265	1.7793		4.3390	4.7929	2.3650	2.9627	4.3221	3.3467
H15	3.2435	2.0977	2.2136	3.8726	3.2803	1.0959	2.6485	3.3620	2.9564	2.3650	4.8017	4.3221	3.3846	4.3390		1.7793	3.6291	2.3947	3.6291	4.1739
H16	3.2354	2.0967	2.2133	3.2601	3.8732	1.0959	3.3615	2.6414	2.3650	2.9627	4.3221	3.3467	4.3390	4.7929	1.7793		4.1739	3.6265	2.3947	3.6265
H17	3.2435	2.0977	3.8726	3.2803	2.2136	3.3620	1.0959	2.6485	4.8017	4.3221	3.3846	4.3390	2.9564	2.3650	3.6291	4.1739		1.7793	3.6291	2.3947
H18	3.2354	2.0967	3.2601	3.8732	2.2133	2.6414	1.0959	3.3615	4.3221	3.3467	4.3390	4.7929	2.3650	2.9627	2.3947	3.6265	1.7793		4.1739	3.6265
H19	3.2435	2.0977	3.2803	2.2136	3.8726	2.6485	3.3620	1.0959	3.3846	4.3390	2.9564	2.3650	4.8017	4.3221	3.6291	2.3947	3.6291	4.1739		1.7793
H20	3.2354	2.0967	3.8732	2.2133	3.2601	3.3615	2.6414	1.0959	4.3390	4.7929	2.3650	2.9627	4.3221	3.3467	4.1739	3.6265	2.3947	3.6265	1.7793

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.941	N1	C3	H9	107.704
N1	C3	H10	107.625	N1	C4	C8	109.941
N1	C4	H11	107.704	N1	C4	H12	107.625
N1	C5	C7	109.941	N1	C5	H13	107.704
N1	C5	H14	107.625	N2	C6	C3	109.941
N2	C6	H15	107.704	N2	C6	H16	107.625
N2	C7	C5	109.941	N2	C7	H17	107.704
N2	C7	H18	107.625	N2	C8	C4	109.941
N2	C8	H19	107.704	N2	C8	H20	107.625
C3	N1	C4	108.996	C3	N1	C5	108.996
C3	C6	H15	111.454	C3	C6	H16	111.426
C4	N1	C5	108.996	C4	C8	H19	111.454
C4	C8	H20	111.426	C5	C6	H15	101.304
C5	C6	H16	150.098	C6	N2	C7	108.996
C6	N2	C8	108.996	C6	C3	H9	111.454
C6	C3	H10	111.426	C7	N2	C8	108.996
C7	C5	H13	111.454	C7	C5	H14	111.426
C8	C4	H11	111.454	C8	C4	H12	111.426
H9	C3	H10	108.540	H11	C4	H12	108.540
H13	C5	H14	108.540	H15	C6	H16	108.540
H17	C7	H18	108.540	H19	C8	H20	108.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.458
2	N	-0.458
3	C	-0.297
4	C	-0.297
5	C	-0.297
6	C	-0.297
7	C	-0.297
8	C	-0.297
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225
13	H	0.225
14	H	0.225
15	H	0.225
16	H	0.225
17	H	0.225
18	H	0.225
19	H	0.225
20	H	0.225

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	-46.074	0.000	0.000
y	0.000	-46.074	0.000
z	0.000	0.000	-58.360

Traceless
	x	y	z
x	6.143	0.000	0.000
y	0.000	6.143	0.000
z	0.000	0.000	-12.286

Polar
3z²-r²	-24.573
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	10.344	0.000	0.000
y	0.000	10.344	0.000
z	0.000	0.000	8.692

<r²> (average value of r²) Å²

<r²>	216.290
(<r²>)^1/2	14.707

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)