CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-343.002878
Energy at 298.15K	-343.019722
Nuclear repulsion energy	417.928899

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2988	2849	0.00
2	A₁'	1480	1411	0.00
3	A₁'	1306	1245	0.00
4	A₁'	912	869	0.00
5	A₁'	768	732	0.00
6	A₁'	557	531	0.00
7	A₁"	3019	2879	0.00
8	A₁"	1259	1201	0.00
9	A₁"	982	936	0.00
10	A₁"	119	114	0.00
11	A₂'	3043	2901	0.00
12	A₂'	1191	1136	0.00
13	A₂'	787	751	0.00
14	A₂"	2974	2835	113.19
15	A₂"	1475	1406	8.82
16	A₂"	1345	1283	0.25
17	A₂"	961	916	17.37
18	A₂"	675	643	57.44
19	E'	3050	2908	65.18
19	E'	3050	2908	65.18
20	E'	2981	2843	90.23
20	E'	2981	2843	90.23
21	E'	1478	1409	18.08
21	E'	1478	1409	18.08
22	E'	1327	1266	3.79
22	E'	1327	1266	3.79
23	E'	1294	1234	5.74
23	E'	1294	1234	5.74
24	E'	1024	976	20.20
24	E'	1024	976	20.20
25	E'	864	824	2.34
25	E'	864	824	2.34
26	E'	810	772	6.96
26	E'	810	772	6.95
27	E'	402	383	0.02
27	E'	402	383	0.02
28	E"	3023	2882	0.00
28	E"	3023	2882	0.00
29	E"	2973	2835	0.00
29	E"	2973	2835	0.00
30	E"	1467	1399	0.00
30	E"	1467	1399	0.00
31	E"	1316	1255	0.00
31	E"	1316	1255	0.00
32	E"	1314	1253	0.00
32	E"	1314	1253	0.00
33	E"	1162	1108	0.00
33	E"	1162	1108	0.00
34	E"	993	947	0.00
34	E"	993	947	0.00
35	E"	557	531	0.00
35	E"	557	531	0.00
36	E"	325	310	0.00
36	E"	325	310	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39278.0 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 37451.6 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 PBEPBE/3-21G*

A	B	C
0.08572	0.08090	0.08090

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.313
N2	0.000	0.000	-1.313
C3	0.000	1.408	0.787
C4	1.220	-0.704	0.787
C5	-1.220	-0.704	0.787
C6	0.000	1.408	-0.787
C7	-1.220	-0.704	-0.787
C8	1.220	-0.704	-0.787
H9	0.899	1.909	1.190
H10	-0.899	1.909	1.190
H11	1.204	-1.733	1.190
H12	2.103	-0.176	1.190
H13	-2.103	-0.176	1.190
H14	-1.204	-1.733	1.190
H15	-0.899	1.909	-1.190
H16	0.899	1.909	-1.190
H17	-1.204	-1.733	-1.190
H18	-2.103	-0.176	-1.190
H19	2.103	-0.176	-1.190
H20	1.204	-1.733	-1.190

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		2.6257	1.5033	1.5033	1.5033	2.5287	2.5287	2.5287	2.1135	2.1135	2.1135	2.1135	2.1135	2.1135	3.2738	3.2738	3.2738	3.2738	3.2738	3.2738
N2	2.6257		2.5287	2.5287	2.5287	1.5033	1.5033	1.5033	3.2738	3.2738	3.2738	3.2738	3.2738	3.2738	2.1135	2.1135	2.1135	2.1135	2.1135	2.1135
C3	1.5033	2.5287		2.4395	2.4395	1.5747	2.9036	2.9036	1.1050	1.1050	3.3881	2.6633	2.6633	3.3881	2.2293	2.2293	3.9023	3.2927	3.2927	3.9023
C4	1.5033	2.5287	2.4395		2.4395	2.9036	2.9036	1.5747	2.6633	3.3881	1.1050	1.1050	3.3881	2.6633	3.9023	3.2927	3.2927	3.9023	2.2293	2.2293
C5	1.5033	2.5287	2.4395	2.4395		2.9036	1.5747	2.9036	3.3881	2.6633	2.6633	3.3881	1.1050	1.1050	3.2927	3.9023	2.2293	2.2293	3.9023	3.2927
C6	2.5287	1.5033	1.5747	2.9036	2.9036		2.4395	2.4395	2.2293	2.2293	3.9023	3.2927	3.2927	3.9023	1.1050	1.1050	3.3881	2.6633	2.6633	3.3881
C7	2.5287	1.5033	2.9036	2.9036	1.5747	2.4395		2.4395	3.9023	3.2927	3.2927	3.9023	2.2293	2.2293	2.6633	3.3881	1.1050	1.1050	3.3881	2.6633
C8	2.5287	1.5033	2.9036	1.5747	2.9036	2.4395	2.4395		3.2927	3.9023	2.2293	2.2293	3.9023	3.2927	3.3881	2.6633	2.6633	3.3881	1.1050	1.1050
H9	2.1135	3.2738	1.1050	2.6633	3.3881	2.2293	3.9023	3.2927		1.7980	3.6545	2.4072	3.6545	4.2052	2.9833	2.3806	4.8323	4.3615	3.3855	4.3615
H10	2.1135	3.2738	1.1050	3.3881	2.6633	2.2293	3.2927	3.9023	1.7980		4.2052	3.6545	2.4072	3.6545	2.3806	2.9833	4.3615	3.3855	4.3615	4.8323
H11	2.1135	3.2738	3.3881	1.1050	2.6633	3.9023	3.2927	2.2293	3.6545	4.2052		1.7980	3.6545	2.4072	4.8323	4.3615	3.3855	4.3615	2.9833	2.3806
H12	2.1135	3.2738	2.6633	1.1050	3.3881	3.2927	3.9023	2.2293	2.4072	3.6545	1.7980		4.2052	3.6545	4.3615	3.3855	4.3615	4.8323	2.3806	2.9833
H13	2.1135	3.2738	2.6633	3.3881	1.1050	3.2927	2.2293	3.9023	3.6545	2.4072	3.6545	4.2052		1.7980	3.3855	4.3615	2.9833	2.3806	4.8323	4.3615
H14	2.1135	3.2738	3.3881	2.6633	1.1050	3.9023	2.2293	3.2927	4.2052	3.6545	2.4072	3.6545	1.7980		4.3615	4.8323	2.3806	2.9833	4.3615	3.3855
H15	3.2738	2.1135	2.2293	3.9023	3.2927	1.1050	2.6633	3.3881	2.9833	2.3806	4.8323	4.3615	3.3855	4.3615		1.7980	3.6545	2.4072	3.6545	4.2052
H16	3.2738	2.1135	2.2293	3.2927	3.9023	1.1050	3.3881	2.6633	2.3806	2.9833	4.3615	3.3855	4.3615	4.8323	1.7980		4.2052	3.6545	2.4072	3.6545
H17	3.2738	2.1135	3.9023	3.2927	2.2293	3.3881	1.1050	2.6633	4.8323	4.3615	3.3855	4.3615	2.9833	2.3806	3.6545	4.2052		1.7980	3.6545	2.4072
H18	3.2738	2.1135	3.2927	3.9023	2.2293	2.6633	1.1050	3.3881	4.3615	3.3855	4.3615	4.8323	2.3806	2.9833	2.4072	3.6545	1.7980		4.2052	3.6545
H19	3.2738	2.1135	3.2927	2.2293	3.9023	2.6633	3.3881	1.1050	3.3855	4.3615	2.9833	2.3806	4.8323	4.3615	3.6545	2.4072	3.6545	4.2052		1.7980
H20	3.2738	2.1135	3.9023	2.2293	3.2927	3.3881	2.6633	1.1050	4.3615	4.8323	2.3806	2.9833	4.3615	3.3855	4.2052	3.6545	2.4072	3.6545	1.7980

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.461	N1	C3	H9	107.267
N1	C3	H10	107.267	N1	C4	C8	110.461
N1	C4	H11	107.267	N1	C4	H12	107.267
N1	C5	C7	110.461	N1	C5	H13	107.267
N1	C5	H14	107.267	N2	C6	C3	110.461
N2	C6	H15	107.267	N2	C6	H16	107.267
N2	C7	C5	110.461	N2	C7	H17	107.267
N2	C7	H18	107.267	N2	C8	C4	110.461
N2	C8	H19	107.267	N2	C8	H20	107.267
C3	N1	C4	108.464	C3	N1	C5	108.464
C3	C6	H15	111.387	C3	C6	H16	111.387
C4	N1	C5	108.464	C4	C8	H19	111.387
C4	C8	H20	111.387	C5	C6	H15	100.691
C5	C6	H16	150.349	C6	N2	C7	108.464
C6	N2	C8	108.464	C6	C3	H9	111.387
C6	C3	H10	111.387	C7	N2	C8	108.464
C7	C5	H13	111.387	C7	C5	H14	111.387
C8	C4	H11	111.387	C8	C4	H12	111.387
H9	C3	H10	108.895	H11	C4	H12	108.895
H13	C5	H14	108.895	H15	C6	H16	108.895
H17	C7	H18	108.895	H19	C8	H20	108.895

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.395
2	N	-0.395
3	C	-0.292
4	C	-0.292
5	C	-0.292
6	C	-0.292
7	C	-0.292
8	C	-0.292
9	H	0.212
10	H	0.212
11	H	0.212
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.212
18	H	0.212
19	H	0.212
20	H	0.212

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	-46.468	0.000	0.000
y	0.000	-46.468	0.000
z	0.000	0.000	-58.138

Traceless
	x	y	z
x	5.835	0.000	0.000
y	0.000	5.835	0.000
z	0.000	0.000	-11.670

Polar
3z²-r²	-23.341
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	10.830	0.000	0.000
y	0.000	10.829	0.000
z	0.000	0.000	9.146

<r²> (average value of r²) Å²

<r²>	219.735
(<r²>)^1/2	14.823

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/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: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)