CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-345.226992
Energy at 298.15K	-345.244168
Nuclear repulsion energy	424.999013

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3045	2939	0.00
2	A₁'	1468	1417	0.00
3	A₁'	1349	1302	0.00
4	A₁'	985	951	0.00
5	A₁'	829	800	0.00
6	A₁'	605	584	0.00
7	A₁"	3074	2967	0.00
8	A₁"	1250	1206	0.00
9	A₁"	1013	978	0.00
10	A₁"	103	100	0.00
11	A₂'	3094	2986	0.00
12	A₂'	1185	1144	0.00
13	A₂'	796	768	0.00
14	A₂"	3031	2925	124.40
15	A₂"	1460	1409	6.99
16	A₂"	1369	1322	7.15
17	A₂"	999	964	20.93
18	A₂"	784	756	64.63
19	E'	3100	2991	85.50
19	E'	3100	2991	85.50
20	E'	3039	2932	117.46
20	E'	3039	2932	117.49
21	E'	1460	1408	10.78
21	E'	1460	1408	10.79
22	E'	1349	1302	11.32
22	E'	1349	1302	11.32
23	E'	1316	1270	0.02
23	E'	1316	1270	0.02
24	E'	1105	1066	39.40
24	E'	1105	1066	39.40
25	E'	913	881	3.59
25	E'	913	881	3.59
26	E'	819	791	4.41
26	E'	819	791	4.41
27	E'	420	405	0.01
27	E'	420	405	0.01
28	E"	3076	2969	0.00
28	E"	3076	2969	0.00
29	E"	3030	2924	0.00
29	E"	3030	2924	0.00
30	E"	1448	1397	0.00
30	E"	1448	1397	0.00
31	E"	1341	1294	0.00
31	E"	1341	1294	0.00
32	E"	1310	1265	0.00
32	E"	1310	1265	0.00
33	E"	1198	1156	0.00
33	E"	1198	1156	0.00
34	E"	1055	1018	0.00
34	E"	1055	1018	0.00
35	E"	588	568	0.00
35	E"	588	568	0.00
36	E"	335	323	0.00
36	E"	335	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40122.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 38718.0 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 B3PW91/cc-pVDZ

A	B	C
0.08910	0.08371	0.08371

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.283
N2	0.000	0.000	-1.283
C3	0.000	1.377	0.779
C4	1.192	-0.688	0.779
C5	-1.192	-0.688	0.779
C6	0.000	1.377	-0.779
C7	-1.192	-0.688	-0.779
C8	1.192	-0.688	-0.779
H9	0.887	1.890	1.185
H10	-0.887	1.890	1.185
H11	1.194	-1.713	1.185
H12	2.081	-0.177	1.185
H13	-2.081	-0.177	1.185
H14	-1.194	-1.713	1.185
H15	-0.887	1.890	-1.185
H16	0.887	1.890	-1.185
H17	-1.194	-1.713	-1.185
H18	-2.081	-0.177	-1.185
H19	2.081	-0.177	-1.185
H20	1.194	-1.713	-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		2.5663	1.4661	1.4661	1.4661	2.4794	2.4794	2.4794	2.0904	2.0904	2.0904	2.0904	2.0904	2.0904	3.2331	3.2331	3.2331	3.2331	3.2331	3.2331
N2	2.5663		2.4794	2.4794	2.4794	1.4661	1.4661	1.4661	3.2331	3.2331	3.2331	3.2331	3.2331	3.2331	2.0904	2.0904	2.0904	2.0904	2.0904	2.0904
C3	1.4661	2.4794		2.3845	2.3845	1.5578	2.8483	2.8483	1.1025	1.1025	3.3373	2.6284	2.6284	3.3373	2.2155	2.2155	3.8511	3.2559	3.2559	3.8511
C4	1.4661	2.4794	2.3845		2.3845	2.8483	2.8483	1.5578	2.6284	3.3373	1.1025	1.1025	3.3373	2.6284	3.8511	3.2559	3.2559	3.8511	2.2155	2.2155
C5	1.4661	2.4794	2.3845	2.3845		2.8483	1.5578	2.8483	3.3373	2.6284	2.6284	3.3373	1.1025	1.1025	3.2559	3.8511	2.2155	2.2155	3.8511	3.2559
C6	2.4794	1.4661	1.5578	2.8483	2.8483		2.3845	2.3845	2.2155	2.2155	3.8511	3.2559	3.2559	3.8511	1.1025	1.1025	3.3373	2.6284	2.6284	3.3373
C7	2.4794	1.4661	2.8483	2.8483	1.5578	2.3845		2.3845	3.8511	3.2559	3.2559	3.8511	2.2155	2.2155	2.6284	3.3373	1.1025	1.1025	3.3373	2.6284
C8	2.4794	1.4661	2.8483	1.5578	2.8483	2.3845	2.3845		3.2559	3.8511	2.2155	2.2155	3.8511	3.2559	3.3373	2.6284	2.6284	3.3373	1.1025	1.1025
H9	2.0904	3.2331	1.1025	2.6284	3.3373	2.2155	3.8511	3.2559		1.7738	3.6167	2.3874	3.6167	4.1611	2.9607	2.3705	4.7890	4.3243	3.3644	4.3243
H10	2.0904	3.2331	1.1025	3.3373	2.6284	2.2155	3.2559	3.8511	1.7738		4.1611	3.6167	2.3874	3.6167	2.3705	2.9607	4.3243	3.3644	4.3243	4.7890
H11	2.0904	3.2331	3.3373	1.1025	2.6284	3.8511	3.2559	2.2155	3.6167	4.1611		1.7738	3.6167	2.3874	4.7890	4.3243	3.3644	4.3243	2.9607	2.3705
H12	2.0904	3.2331	2.6284	1.1025	3.3373	3.2559	3.8511	2.2155	2.3874	3.6167	1.7738		4.1611	3.6167	4.3243	3.3644	4.3243	4.7890	2.3705	2.9607
H13	2.0904	3.2331	2.6284	3.3373	1.1025	3.2559	2.2155	3.8511	3.6167	2.3874	3.6167	4.1611		1.7738	3.3644	4.3243	2.9607	2.3705	4.7890	4.3243
H14	2.0904	3.2331	3.3373	2.6284	1.1025	3.8511	2.2155	3.2559	4.1611	3.6167	2.3874	3.6167	1.7738		4.3243	4.7890	2.3705	2.9607	4.3243	3.3644
H15	3.2331	2.0904	2.2155	3.8511	3.2559	1.1025	2.6284	3.3373	2.9607	2.3705	4.7890	4.3243	3.3644	4.3243		1.7738	3.6167	2.3874	3.6167	4.1611
H16	3.2331	2.0904	2.2155	3.2559	3.8511	1.1025	3.3373	2.6284	2.3705	2.9607	4.3243	3.3644	4.3243	4.7890	1.7738		4.1611	3.6167	2.3874	3.6167
H17	3.2331	2.0904	3.8511	3.2559	2.2155	3.3373	1.1025	2.6284	4.7890	4.3243	3.3644	4.3243	2.9607	2.3705	3.6167	4.1611		1.7738	3.6167	2.3874
H18	3.2331	2.0904	3.2559	3.8511	2.2155	2.6284	1.1025	3.3373	4.3243	3.3644	4.3243	4.7890	2.3705	2.9607	2.3874	3.6167	1.7738		4.1611	3.6167
H19	3.2331	2.0904	3.2559	2.2155	3.8511	2.6284	3.3373	1.1025	3.3644	4.3243	2.9607	2.3705	4.7890	4.3243	3.6167	2.3874	3.6167	4.1611		1.7738
H20	3.2331	2.0904	3.8511	2.2155	3.2559	3.3373	2.6284	1.1025	4.3243	4.7890	2.3705	2.9607	4.3243	3.3644	4.1611	3.6167	2.3874	3.6167	1.7738

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.116	N1	C3	H9	108.104
N1	C3	H10	108.104	N1	C4	C8	110.116
N1	C4	H11	108.104	N1	C4	H12	108.104
N1	C5	C7	110.116	N1	C5	H13	108.104
N1	C5	H14	108.104	N2	C6	C3	110.116
N2	C6	H15	108.104	N2	C6	H16	108.104
N2	C7	C5	110.116	N2	C7	H17	108.104
N2	C7	H18	108.104	N2	C8	C4	110.116
N2	C8	H19	108.104	N2	C8	H20	108.104
C3	N1	C4	108.819	C3	N1	C5	108.819
C3	C6	H15	111.628	C3	C6	H16	111.628
C4	N1	C5	108.819	C4	C8	H19	111.628
C4	C8	H20	111.628	C5	C6	H15	101.693
C5	C6	H16	151.176	C6	N2	C7	108.819
C6	N2	C8	108.819	C6	C3	H9	111.628
C6	C3	H10	111.628	C7	N2	C8	108.819
C7	C5	H13	111.628	C7	C5	H14	111.628
C8	C4	H11	111.628	C8	C4	H12	111.628
H9	C3	H10	107.106	H11	C4	H12	107.106
H13	C5	H14	107.106	H15	C6	H16	107.106
H17	C7	H18	107.106	H19	C8	H20	107.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.286
2	N	-0.286
3	C	0.037
4	C	0.037
5	C	0.037
6	C	0.037
7	C	0.037
8	C	0.037
9	H	0.029
10	H	0.029
11	H	0.029
12	H	0.029
13	H	0.029
14	H	0.029
15	H	0.029
16	H	0.029
17	H	0.029
18	H	0.029
19	H	0.029
20	H	0.029

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	-46.885	0.000	0.000
y	0.000	-46.885	0.000
z	0.000	0.000	-56.811

Traceless
	x	y	z
x	4.963	0.000	0.000
y	0.000	4.963	0.000
z	0.000	0.000	-9.925

Polar
3z²-r²	-19.851
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	11.489	0.000	0.000
y	0.000	11.489	0.000
z	0.000	0.000	9.930

<r²> (average value of r²) Å²

<r²>	213.651
(<r²>)^1/2	14.617

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)