CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-345.338083
Energy at 298.15K	-345.355208
Nuclear repulsion energy	426.279139

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3061	2928	0.00
2	A₁'	1501	1436	0.00
3	A₁'	1364	1305	0.00
4	A₁'	986	943	0.00
5	A₁'	832	796	0.00
6	A₁'	610	583	0.00
7	A₁"	3085	2951	0.00
8	A₁"	1265	1211	0.00
9	A₁"	1017	973	0.00
10	A₁"	62	59	0.00
11	A₂'	3106	2971	0.00
12	A₂'	1201	1149	0.00
13	A₂'	804	770	0.00
14	A₂"	3047	2915	119.36
15	A₂"	1491	1426	8.99
16	A₂"	1384	1324	2.41
17	A₂"	1005	961	21.15
18	A₂"	786	752	72.92
19	E'	3113	2978	93.92
19	E'	3113	2978	93.92
20	E'	3054	2922	117.16
20	E'	3054	2922	117.21
21	E'	1492	1427	13.17
21	E'	1492	1427	13.18
22	E'	1366	1307	11.49
22	E'	1366	1307	11.49
23	E'	1330	1273	0.62
23	E'	1330	1273	0.62
24	E'	1109	1061	41.58
24	E'	1109	1061	41.59
25	E'	914	875	3.44
25	E'	914	875	3.44
26	E'	825	789	4.68
26	E'	825	789	4.68
27	E'	420	402	0.01
27	E'	420	402	0.01
28	E"	3087	2954	0.00
28	E"	3087	2954	0.00
29	E"	3045	2914	0.00
29	E"	3045	2914	0.00
30	E"	1479	1415	0.00
30	E"	1479	1415	0.00
31	E"	1355	1296	0.00
31	E"	1355	1296	0.00
32	E"	1328	1271	0.00
32	E"	1328	1271	0.00
33	E"	1208	1156	0.00
33	E"	1208	1156	0.00
34	E"	1059	1013	0.00
34	E"	1059	1013	0.00
35	E"	589	563	0.00
35	E"	589	563	0.00
36	E"	328	314	0.00
36	E"	328	314	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40403.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 38654.1 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 mPW1PW91/6-311G**

A	B	C
0.08954	0.08415	0.08415

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.278
N2	0.000	0.000	-1.278
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	0.881	1.883	1.180
H10	-0.881	1.883	1.180
H11	1.190	-1.704	1.180
H12	2.071	-0.179	1.180
H13	-2.071	-0.179	1.180
H14	-1.190	-1.704	1.180
H15	-0.881	1.883	-1.180
H16	0.881	1.883	-1.180
H17	-1.190	-1.704	-1.180
H18	-2.071	-0.179	-1.180
H19	2.071	-0.179	-1.180
H20	1.190	-1.704	-1.180

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		2.5569	1.4626	1.4626	1.4626	2.4735	2.4735	2.4735	2.0812	2.0812	2.0812	2.0812	2.0812	2.0812	3.2196	3.2196	3.2196	3.2196	3.2196	3.2196
N2	2.5569		2.4735	2.4735	2.4735	1.4626	1.4626	1.4626	3.2196	3.2196	3.2196	3.2196	3.2196	3.2196	2.0812	2.0812	2.0812	2.0812	2.0812	2.0812
C3	1.4626	2.4735		2.3805	2.3805	1.5561	2.8439	2.8439	1.0937	1.0937	3.3252	2.6199	2.6199	3.3252	2.2064	2.2064	3.8379	3.2459	3.2459	3.8379
C4	1.4626	2.4735	2.3805		2.3805	2.8439	2.8439	1.5561	2.6199	3.3252	1.0937	1.0937	3.3252	2.6199	3.8379	3.2459	3.2459	3.8379	2.2064	2.2064
C5	1.4626	2.4735	2.3805	2.3805		2.8439	1.5561	2.8439	3.3252	2.6199	2.6199	3.3252	1.0937	1.0937	3.2459	3.8379	2.2064	2.2064	3.8379	3.2459
C6	2.4735	1.4626	1.5561	2.8439	2.8439		2.3805	2.3805	2.2064	2.2064	3.8379	3.2459	3.2459	3.8379	1.0937	1.0937	3.3252	2.6199	2.6199	3.3252
C7	2.4735	1.4626	2.8439	2.8439	1.5561	2.3805		2.3805	3.8379	3.2459	3.2459	3.8379	2.2064	2.2064	2.6199	3.3252	1.0937	1.0937	3.3252	2.6199
C8	2.4735	1.4626	2.8439	1.5561	2.8439	2.3805	2.3805		3.2459	3.8379	2.2064	2.2064	3.8379	3.2459	3.3252	2.6199	2.6199	3.3252	1.0937	1.0937
H9	2.0812	3.2196	1.0937	2.6199	3.3252	2.2064	3.8379	3.2459		1.7615	3.6008	2.3809	3.6008	4.1424	2.9449	2.3600	4.7675	4.3052	3.3524	4.3052
H10	2.0812	3.2196	1.0937	3.3252	2.6199	2.2064	3.2459	3.8379	1.7615		4.1424	3.6008	2.3809	3.6008	2.3600	2.9449	4.3052	3.3524	4.3052	4.7675
H11	2.0812	3.2196	3.3252	1.0937	2.6199	3.8379	3.2459	2.2064	3.6008	4.1424		1.7615	3.6008	2.3809	4.7675	4.3052	3.3524	4.3052	2.9449	2.3600
H12	2.0812	3.2196	2.6199	1.0937	3.3252	3.2459	3.8379	2.2064	2.3809	3.6008	1.7615		4.1424	3.6008	4.3052	3.3524	4.3052	4.7675	2.3600	2.9449
H13	2.0812	3.2196	2.6199	3.3252	1.0937	3.2459	2.2064	3.8379	3.6008	2.3809	3.6008	4.1424		1.7615	3.3524	4.3052	2.9449	2.3600	4.7675	4.3052
H14	2.0812	3.2196	3.3252	2.6199	1.0937	3.8379	2.2064	3.2459	4.1424	3.6008	2.3809	3.6008	1.7615		4.3052	4.7675	2.3600	2.9449	4.3052	3.3524
H15	3.2196	2.0812	2.2064	3.8379	3.2459	1.0937	2.6199	3.3252	2.9449	2.3600	4.7675	4.3052	3.3524	4.3052		1.7615	3.6008	2.3809	3.6008	4.1424
H16	3.2196	2.0812	2.2064	3.2459	3.8379	1.0937	3.3252	2.6199	2.3600	2.9449	4.3052	3.3524	4.3052	4.7675	1.7615		4.1424	3.6008	2.3809	3.6008
H17	3.2196	2.0812	3.8379	3.2459	2.2064	3.3252	1.0937	2.6199	4.7675	4.3052	3.3524	4.3052	2.9449	2.3600	3.6008	4.1424		1.7615	3.6008	2.3809
H18	3.2196	2.0812	3.2459	3.8379	2.2064	2.6199	1.0937	3.3252	4.3052	3.3524	4.3052	4.7675	2.3600	2.9449	2.3809	3.6008	1.7615		4.1424	3.6008
H19	3.2196	2.0812	3.2459	2.2064	3.8379	2.6199	3.3252	1.0937	3.3524	4.3052	2.9449	2.3600	4.7675	4.3052	3.6008	2.3809	3.6008	4.1424		1.7615
H20	3.2196	2.0812	3.8379	2.2064	3.2459	3.3252	2.6199	1.0937	4.3052	4.7675	2.3600	2.9449	4.3052	3.3524	4.1424	3.6008	2.3809	3.6008	1.7615

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.007	N1	C3	H9	108.143
N1	C3	H10	108.143	N1	C4	C8	110.007
N1	C4	H11	108.143	N1	C4	H12	108.143
N1	C5	C7	110.007	N1	C5	H13	108.143
N1	C5	H14	108.143	N2	C6	C3	110.007
N2	C6	H15	108.143	N2	C6	H16	108.143
N2	C7	C5	110.007	N2	C7	H17	108.143
N2	C7	H18	108.143	N2	C8	C4	110.007
N2	C8	H19	108.143	N2	C8	H20	108.143
C3	N1	C4	108.931	C3	N1	C5	108.931
C3	C6	H15	111.563	C3	C6	H16	111.563
C4	N1	C5	108.931	C4	C8	H19	111.563
C4	C8	H20	111.563	C5	C6	H15	101.612
C5	C6	H16	151.086	C6	N2	C7	108.931
C6	N2	C8	108.931	C6	C3	H9	111.563
C6	C3	H10	111.563	C7	N2	C8	108.931
C7	C5	H13	111.563	C7	C5	H14	111.563
C8	C4	H11	111.563	C8	C4	H12	111.563
H9	C3	H10	107.280	H11	C4	H12	107.280
H13	C5	H14	107.280	H15	C6	H16	107.280
H17	C7	H18	107.280	H19	C8	H20	107.280

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.321
2	N	-0.321
3	C	-0.151
4	C	-0.151
5	C	-0.151
6	C	-0.151
7	C	-0.151
8	C	-0.151
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.129
18	H	0.129
19	H	0.129
20	H	0.129

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	-46.714	0.000	0.000
y	0.000	-46.714	0.000
z	0.000	0.000	-57.623

Traceless
	x	y	z
x	5.455	0.000	0.000
y	0.000	5.455	0.000
z	0.000	0.000	-10.910

Polar
3z²-r²	-21.819
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	11.503	0.000	0.000
y	0.000	11.503	0.000
z	0.000	0.000	10.196

<r²> (average value of r²) Å²

<r²>	212.691
(<r²>)^1/2	14.584

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)