CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-345.279604
Energy at 298.15K	-345.296767
Nuclear repulsion energy	425.844789

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3074	2926	0.00
2	A₁'	1506	1433	0.00
3	A₁'	1371	1305	0.00
4	A₁'	991	944	0.00
5	A₁'	832	792	0.00
6	A₁'	608	579	0.00
7	A₁"	3104	2954	0.00
8	A₁"	1266	1205	0.00
9	A₁"	1027	978	0.00
10	A₁"	76	72	0.00
11	A₂'	3124	2973	0.00
12	A₂'	1202	1144	0.00
13	A₂'	812	773	0.00
14	A₂"	3061	2913	107.05
15	A₂"	1496	1424	9.72
16	A₂"	1387	1320	4.69
17	A₂"	1004	956	17.94
18	A₂"	788	750	75.08
19	E'	3130	2979	88.83
19	E'	3130	2979	88.82
20	E'	3068	2920	129.82
20	E'	3068	2920	129.90
21	E'	1497	1425	12.12
21	E'	1497	1425	12.12
22	E'	1367	1301	14.30
22	E'	1367	1301	14.30
23	E'	1336	1272	0.76
23	E'	1336	1272	0.76
24	E'	1114	1060	40.77
24	E'	1114	1060	40.78
25	E'	918	874	4.61
25	E'	918	874	4.61
26	E'	832	792	4.14
26	E'	832	792	4.15
27	E'	424	404	0.01
27	E'	424	404	0.01
28	E"	3106	2956	0.00
28	E"	3106	2956	0.00
29	E"	3059	2912	0.00
29	E"	3059	2912	0.00
30	E"	1483	1412	0.00
30	E"	1483	1412	0.00
31	E"	1357	1292	0.00
31	E"	1357	1292	0.00
32	E"	1331	1267	0.00
32	E"	1331	1267	0.00
33	E"	1213	1155	0.00
33	E"	1213	1155	0.00
34	E"	1064	1013	0.00
34	E"	1064	1013	0.00
35	E"	590	562	0.00
35	E"	590	562	0.00
36	E"	337	320	0.00
36	E"	337	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40589.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 38632.8 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 mPW1PW91/6-31+G**

A	B	C
0.08936	0.08399	0.08399

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.280
N2	0.000	0.000	-1.280
C3	0.000	1.376	0.778
C4	1.192	-0.688	0.778
C5	-1.192	-0.688	0.778
C6	0.000	1.376	-0.778
C7	-1.192	-0.688	-0.778
C8	1.192	-0.688	-0.778
H9	0.882	1.885	1.182
H10	-0.882	1.885	1.182
H11	1.191	-1.706	1.182
H12	2.073	-0.179	1.182
H13	-2.073	-0.179	1.182
H14	-1.191	-1.706	1.182
H15	-0.882	1.885	-1.182
H16	0.882	1.885	-1.182
H17	-1.191	-1.706	-1.182
H18	-2.073	-0.179	-1.182
H19	2.073	-0.179	-1.182
H20	1.191	-1.706	-1.182

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		2.5601	1.4645	1.4645	1.4645	2.4759	2.4759	2.4759	2.0831	2.0831	2.0831	2.0831	2.0831	2.0831	3.2232	3.2232	3.2232	3.2232	3.2232	3.2232
N2	2.5601		2.4759	2.4759	2.4759	1.4645	1.4645	1.4645	3.2232	3.2232	3.2232	3.2232	3.2232	3.2232	2.0831	2.0831	2.0831	2.0831	2.0831	2.0831
C3	1.4645	2.4759		2.3830	2.3830	1.5567	2.8464	2.8464	1.0951	1.0951	3.3286	2.6223	2.6223	3.3286	2.2086	2.2086	3.8416	3.2489	3.2489	3.8416
C4	1.4645	2.4759	2.3830		2.3830	2.8464	2.8464	1.5567	2.6223	3.3286	1.0951	1.0951	3.3286	2.6223	3.8416	3.2489	3.2489	3.8416	2.2086	2.2086
C5	1.4645	2.4759	2.3830	2.3830		2.8464	1.5567	2.8464	3.3286	2.6223	2.6223	3.3286	1.0951	1.0951	3.2489	3.8416	2.2086	2.2086	3.8416	3.2489
C6	2.4759	1.4645	1.5567	2.8464	2.8464		2.3830	2.3830	2.2086	2.2086	3.8416	3.2489	3.2489	3.8416	1.0951	1.0951	3.3286	2.6223	2.6223	3.3286
C7	2.4759	1.4645	2.8464	2.8464	1.5567	2.3830		2.3830	3.8416	3.2489	3.2489	3.8416	2.2086	2.2086	2.6223	3.3286	1.0951	1.0951	3.3286	2.6223
C8	2.4759	1.4645	2.8464	1.5567	2.8464	2.3830	2.3830		3.2489	3.8416	2.2086	2.2086	3.8416	3.2489	3.3286	2.6223	2.6223	3.3286	1.0951	1.0951
H9	2.0831	3.2232	1.0951	2.6223	3.3286	2.2086	3.8416	3.2489		1.7638	3.6039	2.3823	3.6039	4.1461	2.9488	2.3631	4.7723	4.3096	3.3556	4.3096
H10	2.0831	3.2232	1.0951	3.3286	2.6223	2.2086	3.2489	3.8416	1.7638		4.1461	3.6039	2.3823	3.6039	2.3631	2.9488	4.3096	3.3556	4.3096	4.7723
H11	2.0831	3.2232	3.3286	1.0951	2.6223	3.8416	3.2489	2.2086	3.6039	4.1461		1.7638	3.6039	2.3823	4.7723	4.3096	3.3556	4.3096	2.9488	2.3631
H12	2.0831	3.2232	2.6223	1.0951	3.3286	3.2489	3.8416	2.2086	2.3823	3.6039	1.7638		4.1461	3.6039	4.3096	3.3556	4.3096	4.7723	2.3631	2.9488
H13	2.0831	3.2232	2.6223	3.3286	1.0951	3.2489	2.2086	3.8416	3.6039	2.3823	3.6039	4.1461		1.7638	3.3556	4.3096	2.9488	2.3631	4.7723	4.3096
H14	2.0831	3.2232	3.3286	2.6223	1.0951	3.8416	2.2086	3.2489	4.1461	3.6039	2.3823	3.6039	1.7638		4.3096	4.7723	2.3631	2.9488	4.3096	3.3556
H15	3.2232	2.0831	2.2086	3.8416	3.2489	1.0951	2.6223	3.3286	2.9488	2.3631	4.7723	4.3096	3.3556	4.3096		1.7638	3.6039	2.3823	3.6039	4.1461
H16	3.2232	2.0831	2.2086	3.2489	3.8416	1.0951	3.3286	2.6223	2.3631	2.9488	4.3096	3.3556	4.3096	4.7723	1.7638		4.1461	3.6039	2.3823	3.6039
H17	3.2232	2.0831	3.8416	3.2489	2.2086	3.3286	1.0951	2.6223	4.7723	4.3096	3.3556	4.3096	2.9488	2.3631	3.6039	4.1461		1.7638	3.6039	2.3823
H18	3.2232	2.0831	3.2489	3.8416	2.2086	2.6223	1.0951	3.3286	4.3096	3.3556	4.3096	4.7723	2.3631	2.9488	2.3823	3.6039	1.7638		4.1461	3.6039
H19	3.2232	2.0831	3.2489	2.2086	3.8416	2.6223	3.3286	1.0951	3.3556	4.3096	2.9488	2.3631	4.7723	4.3096	3.6039	2.3823	3.6039	4.1461		1.7638
H20	3.2232	2.0831	3.8416	2.2086	3.2489	3.3286	2.6223	1.0951	4.3096	4.7723	2.3631	2.9488	4.3096	3.3556	4.1461	3.6039	2.3823	3.6039	1.7638

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.035	N1	C3	H9	108.080
N1	C3	H10	108.080	N1	C4	C8	110.035
N1	C4	H11	108.080	N1	C4	H12	108.080
N1	C5	C7	110.035	N1	C5	H13	108.080
N1	C5	H14	108.080	N2	C6	C3	110.035
N2	C6	H15	108.080	N2	C6	H16	108.080
N2	C7	C5	110.035	N2	C7	H17	108.080
N2	C7	H18	108.080	N2	C8	C4	110.035
N2	C8	H19	108.080	N2	C8	H20	108.080
C3	N1	C4	108.902	C3	N1	C5	108.902
C3	C6	H15	111.606	C3	C6	H16	111.606
C4	N1	C5	108.902	C4	C8	H19	111.606
C4	C8	H20	111.606	C5	C6	H15	101.602
C5	C6	H16	151.086	C6	N2	C7	108.902
C6	N2	C8	108.902	C6	C3	H9	111.606
C6	C3	H10	111.606	C7	N2	C8	108.902
C7	C5	H13	111.606	C7	C5	H14	111.606
C8	C4	H11	111.606	C8	C4	H12	111.606
H9	C3	H10	107.285	H11	C4	H12	107.285
H13	C5	H14	107.285	H15	C6	H16	107.285
H17	C7	H18	107.285	H19	C8	H20	107.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.139
2	N	-0.139
3	C	-0.272
4	C	-0.272
5	C	-0.272
6	C	-0.272
7	C	-0.272
8	C	-0.272
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159
13	H	0.159
14	H	0.159
15	H	0.159
16	H	0.159
17	H	0.159
18	H	0.159
19	H	0.159
20	H	0.159

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	-46.827	0.000	0.000
y	0.000	-46.827	0.000
z	0.000	0.000	-58.748

Traceless
	x	y	z
x	5.960	0.000	0.000
y	0.000	5.960	0.000
z	0.000	0.000	-11.921

Polar
3z²-r²	-23.842
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	11.961	0.000	0.000
y	0.000	11.962	0.000
z	0.000	0.000	11.172

<r²> (average value of r²) Å²

<r²>	213.331
(<r²>)^1/2	14.606

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)