CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-343.262785
Energy at 298.15K	-343.279569
Nuclear repulsion energy	415.346698

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2984	2965	0.00
2	A₁'	1497	1487	0.00
3	A₁'	1307	1299	0.00
4	A₁'	878	872	0.00
5	A₁'	737	732	0.00
6	A₁'	555	552	0.00
7	A₁"	3006	2987	0.00
8	A₁"	1263	1255	0.00
9	A₁"	988	982	0.00
10	A₁"	132	131	0.00
11	A₂'	3030	3010	0.00
12	A₂'	1189	1181	0.00
13	A₂'	792	787	0.00
14	A₂"	2969	2950	123.16
15	A₂"	1493	1483	3.82
16	A₂"	1352	1344	0.14
17	A₂"	949	943	18.37
18	A₂"	651	647	52.90
19	E'	3038	3018	80.45
19	E'	3038	3018	80.46
20	E'	2975	2956	95.60
20	E'	2975	2956	95.64
21	E'	1494	1484	11.42
21	E'	1494	1484	11.41
22	E'	1322	1313	2.39
22	E'	1322	1313	2.39
23	E'	1296	1288	2.71
23	E'	1296	1288	2.71
24	E'	982	976	20.44
24	E'	982	976	20.43
25	E'	836	831	1.37
25	E'	836	831	1.37
26	E'	808	803	8.60
26	E'	808	803	8.60
27	E'	401	398	0.02
27	E'	401	398	0.02
28	E"	3010	2991	0.00
28	E"	3010	2991	0.00
29	E"	2967	2947	0.00
29	E"	2967	2947	0.00
30	E"	1486	1476	0.00
30	E"	1486	1476	0.00
31	E"	1320	1312	0.00
31	E"	1320	1312	0.00
32	E"	1314	1305	0.00
32	E"	1314	1305	0.00
33	E"	1161	1154	0.00
33	E"	1161	1154	0.00
34	E"	962	955	0.00
34	E"	962	955	0.00
35	E"	555	552	0.00
35	E"	555	552	0.00
36	E"	324	322	0.00
36	E"	324	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39135.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 38881.5 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 BLYP/3-21G*

A	B	C
0.08453	0.07980	0.07980

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

Geometric Data calculated at BLYP/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.324
N2	0.000	0.000	-1.324
C3	0.000	1.420	0.792
C4	1.230	-0.710	0.792
C5	-1.230	-0.710	0.792
C6	0.000	1.420	-0.792
C7	-1.230	-0.710	-0.792
C8	1.230	-0.710	-0.792
H9	0.897	1.919	1.194
H10	-0.897	1.919	1.194
H11	1.214	-1.737	1.194
H12	2.111	-0.183	1.194
H13	-2.111	-0.183	1.194
H14	-1.214	-1.737	1.194
H15	-0.897	1.919	-1.194
H16	0.897	1.919	-1.194
H17	-1.214	-1.737	-1.194
H18	-2.111	-0.183	-1.194
H19	2.111	-0.183	-1.194
H20	1.214	-1.737	-1.194

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		2.6480	1.5160	1.5160	1.5160	2.5486	2.5486	2.5486	2.1228	2.1228	2.1228	2.1228	2.1228	2.1228	3.2906	3.2906	3.2906	3.2906	3.2906	3.2906
N2	2.6480		2.5486	2.5486	2.5486	1.5160	1.5160	1.5160	3.2906	3.2906	3.2906	3.2906	3.2906	3.2906	2.1228	2.1228	2.1228	2.1228	2.1228	2.1228
C3	1.5160	2.5486		2.4591	2.4591	1.5850	2.9256	2.9256	1.1025	1.1025	3.4055	2.6805	2.6805	3.4055	2.2359	2.2359	3.9219	3.3119	3.3119	3.9219
C4	1.5160	2.5486	2.4591		2.4591	2.9256	2.9256	1.5850	2.6805	3.4055	1.1025	1.1025	3.4055	2.6805	3.9219	3.3119	3.3119	3.9219	2.2359	2.2359
C5	1.5160	2.5486	2.4591	2.4591		2.9256	1.5850	2.9256	3.4055	2.6805	2.6805	3.4055	1.1025	1.1025	3.3119	3.9219	2.2359	2.2359	3.9219	3.3119
C6	2.5486	1.5160	1.5850	2.9256	2.9256		2.4591	2.4591	2.2359	2.2359	3.9219	3.3119	3.3119	3.9219	1.1025	1.1025	3.4055	2.6805	2.6805	3.4055
C7	2.5486	1.5160	2.9256	2.9256	1.5850	2.4591		2.4591	3.9219	3.3119	3.3119	3.9219	2.2359	2.2359	2.6805	3.4055	1.1025	1.1025	3.4055	2.6805
C8	2.5486	1.5160	2.9256	1.5850	2.9256	2.4591	2.4591		3.3119	3.9219	2.2359	2.2359	3.9219	3.3119	3.4055	2.6805	2.6805	3.4055	1.1025	1.1025
H9	2.1228	3.2906	1.1025	2.6805	3.4055	2.2359	3.9219	3.3119		1.7943	3.6698	2.4274	3.6698	4.2218	2.9865	2.3873	4.8500	4.3780	3.4047	4.3780
H10	2.1228	3.2906	1.1025	3.4055	2.6805	2.2359	3.3119	3.9219	1.7943		4.2218	3.6698	2.4274	3.6698	2.3873	2.9865	4.3780	3.4047	4.3780	4.8500
H11	2.1228	3.2906	3.4055	1.1025	2.6805	3.9219	3.3119	2.2359	3.6698	4.2218		1.7943	3.6698	2.4274	4.8500	4.3780	3.4047	4.3780	2.9865	2.3873
H12	2.1228	3.2906	2.6805	1.1025	3.4055	3.3119	3.9219	2.2359	2.4274	3.6698	1.7943		4.2218	3.6698	4.3780	3.4047	4.3780	4.8500	2.3873	2.9865
H13	2.1228	3.2906	2.6805	3.4055	1.1025	3.3119	2.2359	3.9219	3.6698	2.4274	3.6698	4.2218		1.7943	3.4047	4.3780	2.9865	2.3873	4.8500	4.3780
H14	2.1228	3.2906	3.4055	2.6805	1.1025	3.9219	2.2359	3.3119	4.2218	3.6698	2.4274	3.6698	1.7943		4.3780	4.8500	2.3873	2.9865	4.3780	3.4047
H15	3.2906	2.1228	2.2359	3.9219	3.3119	1.1025	2.6805	3.4055	2.9865	2.3873	4.8500	4.3780	3.4047	4.3780		1.7943	3.6698	2.4274	3.6698	4.2218
H16	3.2906	2.1228	2.2359	3.3119	3.9219	1.1025	3.4055	2.6805	2.3873	2.9865	4.3780	3.4047	4.3780	4.8500	1.7943		4.2218	3.6698	2.4274	3.6698
H17	3.2906	2.1228	3.9219	3.3119	2.2359	3.4055	1.1025	2.6805	4.8500	4.3780	3.4047	4.3780	2.9865	2.3873	3.6698	4.2218		1.7943	3.6698	2.4274
H18	3.2906	2.1228	3.3119	3.9219	2.2359	2.6805	1.1025	3.4055	4.3780	3.4047	4.3780	4.8500	2.3873	2.9865	2.4274	3.6698	1.7943		4.2218	3.6698
H19	3.2906	2.1228	3.3119	2.2359	3.9219	2.6805	3.4055	1.1025	3.4047	4.3780	2.9865	2.3873	4.8500	4.3780	3.6698	2.4274	3.6698	4.2218		1.7943
H20	3.2906	2.1228	3.9219	2.2359	3.3119	3.4055	2.6805	1.1025	4.3780	4.8500	2.3873	2.9865	4.3780	3.4047	4.2218	3.6698	2.4274	3.6698	1.7943

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.525	N1	C3	H9	107.270
N1	C3	H10	107.270	N1	C4	C8	110.525
N1	C4	H11	107.270	N1	C4	H12	107.270
N1	C5	C7	110.525	N1	C5	H13	107.270
N1	C5	H14	107.270	N2	C6	C3	110.525
N2	C6	H15	107.270	N2	C6	H16	107.270
N2	C7	C5	110.525	N2	C7	H17	107.270
N2	C7	H18	107.270	N2	C8	C4	110.525
N2	C8	H19	107.270	N2	C8	H20	107.270
C3	N1	C4	108.397	C3	N1	C5	108.397
C3	C6	H15	111.338	C3	C6	H16	111.338
C4	N1	C5	108.397	C4	C8	H19	111.338
C4	C8	H20	111.338	C5	C6	H15	100.665
C5	C6	H16	150.347	C6	N2	C7	108.397
C6	N2	C8	108.397	C6	C3	H9	111.338
C6	C3	H10	111.338	C7	N2	C8	108.397
C7	C5	H13	111.338	C7	C5	H14	111.338
C8	C4	H11	111.338	C8	C4	H12	111.338
H9	C3	H10	108.926	H11	C4	H12	108.926
H13	C5	H14	108.926	H15	C6	H16	108.926
H17	C7	H18	108.926	H19	C8	H20	108.926

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.386
2	N	-0.386
3	C	-0.237
4	C	-0.237
5	C	-0.237
6	C	-0.237
7	C	-0.237
8	C	-0.237
9	H	0.183
10	H	0.183
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.183
17	H	0.183
18	H	0.183
19	H	0.183
20	H	0.183

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	-46.754	0.000	0.000
y	0.000	-46.754	0.000
z	0.000	0.000	-58.225

Traceless
	x	y	z
x	5.735	0.000	0.000
y	0.000	5.735	0.000
z	0.000	0.000	-11.471

Polar
3z²-r²	-22.942
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	10.895	0.000	0.000
y	0.000	10.895	0.000
z	0.000	0.000	9.168

<r²> (average value of r²) Å²

<r²>	222.277
(<r²>)^1/2	14.909

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)