CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-343.377099
Energy at 298.15K	-343.394204
Nuclear repulsion energy	421.769364

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3091	2935	0.00
2	A₁'	1542	1464	0.00
3	A₁'	1362	1294	0.00
4	A₁'	954	906	0.00
5	A₁'	809	768	0.00
6	A₁'	583	553	0.00
7	A₁"	3120	2963	0.00
8	A₁"	1305	1239	0.00
9	A₁"	1021	970	0.00
10	A₁"	103	98	0.00
11	A₂'	3143	2985	0.00
12	A₂'	1233	1171	0.00
13	A₂'	812	771	0.00
14	A₂"	3076	2921	104.06
15	A₂"	1531	1454	11.29
16	A₂"	1403	1332	0.79
17	A₂"	999	949	19.48
18	A₂"	716	680	69.83
19	E'	3151	2992	59.36
19	E'	3151	2992	59.36
20	E'	3084	2928	81.54
20	E'	3084	2928	81.52
21	E'	1533	1456	18.30
21	E'	1533	1456	18.30
22	E'	1379	1310	5.31
22	E'	1379	1310	5.31
23	E'	1346	1278	5.34
23	E'	1346	1278	5.34
24	E'	1087	1032	26.58
24	E'	1087	1032	26.58
25	E'	900	855	2.82
25	E'	900	855	2.82
26	E'	838	796	7.77
26	E'	838	796	7.77
27	E'	416	395	0.10
27	E'	416	395	0.10
28	E"	3123	2966	0.00
28	E"	3123	2966	0.00
29	E"	3074	2919	0.00
29	E"	3074	2919	0.00
30	E"	1521	1445	0.00
30	E"	1521	1445	0.00
31	E"	1372	1303	0.00
31	E"	1372	1303	0.00
32	E"	1365	1296	0.00
32	E"	1365	1296	0.00
33	E"	1215	1154	0.00
33	E"	1215	1154	0.00
34	E"	1044	992	0.00
34	E"	1044	992	0.00
35	E"	583	554	0.00
35	E"	583	554	0.00
36	E"	331	314	0.00
36	E"	331	314	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40762.2 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 38707.8 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 mPW1PW91/3-21G*

A	B	C
0.08704	0.08248	0.08248

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.398	0.782
C4	1.210	-0.699	0.782
C5	-1.210	-0.699	0.782
C6	0.000	1.398	-0.782
C7	-1.210	-0.699	-0.782
C8	1.210	-0.699	-0.782
H9	0.889	1.896	1.182
H10	-0.889	1.896	1.182
H11	1.198	-1.718	1.182
H12	2.087	-0.178	1.182
H13	-2.087	-0.178	1.182
H14	-1.198	-1.718	1.182
H15	-0.889	1.896	-1.182
H16	0.889	1.896	-1.182
H17	-1.198	-1.718	-1.182
H18	-2.087	-0.178	-1.182
H19	2.087	-0.178	-1.182
H20	1.198	-1.718	-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		2.5796	1.4870	1.4870	1.4870	2.4992	2.4992	2.4992	2.0969	2.0969	2.0969	2.0969	2.0969	2.0969	3.2399	3.2399	3.2399	3.2399	3.2399	3.2399
N2	2.5796		2.4992	2.4992	2.4992	1.4870	1.4870	1.4870	3.2399	3.2399	3.2399	3.2399	3.2399	3.2399	2.0969	2.0969	2.0969	2.0969	2.0969	2.0969
C3	1.4870	2.4992		2.4208	2.4208	1.5642	2.8822	2.8822	1.0948	1.0948	3.3617	2.6453	2.6453	3.3617	2.2130	2.2130	3.8729	3.2706	3.2706	3.8729
C4	1.4870	2.4992	2.4208		2.4208	2.8822	2.8822	1.5642	2.6453	3.3617	1.0948	1.0948	3.3617	2.6453	3.8729	3.2706	3.2706	3.8729	2.2130	2.2130
C5	1.4870	2.4992	2.4208	2.4208		2.8822	1.5642	2.8822	3.3617	2.6453	2.6453	3.3617	1.0948	1.0948	3.2706	3.8729	2.2130	2.2130	3.8729	3.2706
C6	2.4992	1.4870	1.5642	2.8822	2.8822		2.4208	2.4208	2.2130	2.2130	3.8729	3.2706	3.2706	3.8729	1.0948	1.0948	3.3617	2.6453	2.6453	3.3617
C7	2.4992	1.4870	2.8822	2.8822	1.5642	2.4208		2.4208	3.8729	3.2706	3.2706	3.8729	2.2130	2.2130	2.6453	3.3617	1.0948	1.0948	3.3617	2.6453
C8	2.4992	1.4870	2.8822	1.5642	2.8822	2.4208	2.4208		3.2706	3.8729	2.2130	2.2130	3.8729	3.2706	3.3617	2.6453	2.6453	3.3617	1.0948	1.0948
H9	2.0969	3.2399	1.0948	2.6453	3.3617	2.2130	3.8729	3.2706		1.7775	3.6272	2.3956	3.6272	4.1731	2.9582	2.3647	4.7965	4.3299	3.3661	4.3299
H10	2.0969	3.2399	1.0948	3.3617	2.6453	2.2130	3.2706	3.8729	1.7775		4.1731	3.6272	2.3956	3.6272	2.3647	2.9582	4.3299	3.3661	4.3299	4.7965
H11	2.0969	3.2399	3.3617	1.0948	2.6453	3.8729	3.2706	2.2130	3.6272	4.1731		1.7775	3.6272	2.3956	4.7965	4.3299	3.3661	4.3299	2.9582	2.3647
H12	2.0969	3.2399	2.6453	1.0948	3.3617	3.2706	3.8729	2.2130	2.3956	3.6272	1.7775		4.1731	3.6272	4.3299	3.3661	4.3299	4.7965	2.3647	2.9582
H13	2.0969	3.2399	2.6453	3.3617	1.0948	3.2706	2.2130	3.8729	3.6272	2.3956	3.6272	4.1731		1.7775	3.3661	4.3299	2.9582	2.3647	4.7965	4.3299
H14	2.0969	3.2399	3.3617	2.6453	1.0948	3.8729	2.2130	3.2706	4.1731	3.6272	2.3956	3.6272	1.7775		4.3299	4.7965	2.3647	2.9582	4.3299	3.3661
H15	3.2399	2.0969	2.2130	3.8729	3.2706	1.0948	2.6453	3.3617	2.9582	2.3647	4.7965	4.3299	3.3661	4.3299		1.7775	3.6272	2.3956	3.6272	4.1731
H16	3.2399	2.0969	2.2130	3.2706	3.8729	1.0948	3.3617	2.6453	2.3647	2.9582	4.3299	3.3661	4.3299	4.7965	1.7775		4.1731	3.6272	2.3956	3.6272
H17	3.2399	2.0969	3.8729	3.2706	2.2130	3.3617	1.0948	2.6453	4.7965	4.3299	3.3661	4.3299	2.9582	2.3647	3.6272	4.1731		1.7775	3.6272	2.3956
H18	3.2399	2.0969	3.2706	3.8729	2.2130	2.6453	1.0948	3.3617	4.3299	3.3661	4.3299	4.7965	2.3647	2.9582	2.3956	3.6272	1.7775		4.1731	3.6272
H19	3.2399	2.0969	3.2706	2.2130	3.8729	2.6453	3.3617	1.0948	3.3661	4.3299	2.9582	2.3647	4.7965	4.3299	3.6272	2.3956	3.6272	4.1731		1.7775
H20	3.2399	2.0969	3.8729	2.2130	3.2706	3.3617	2.6453	1.0948	4.3299	4.7965	2.3647	2.9582	4.3299	3.3661	4.1731	3.6272	2.3956	3.6272	1.7775

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.963	N1	C3	H9	107.650
N1	C3	H10	107.650	N1	C4	C8	109.963
N1	C4	H11	107.650	N1	C4	H12	107.650
N1	C5	C7	109.963	N1	C5	H13	107.650
N1	C5	H14	107.650	N2	C6	C3	109.963
N2	C6	H15	107.650	N2	C6	H16	107.650
N2	C7	C5	109.963	N2	C7	H17	107.650
N2	C7	H18	107.650	N2	C8	C4	109.963
N2	C8	H19	107.650	N2	C8	H20	107.650
C3	N1	C4	108.975	C3	N1	C5	108.975
C3	C6	H15	111.443	C3	C6	H16	111.443
C4	N1	C5	108.975	C4	C8	H19	111.443
C4	C8	H20	111.442	C5	C6	H15	100.878
C5	C6	H16	150.522	C6	N2	C7	108.975
C6	N2	C8	108.975	C6	C3	H9	111.443
C6	C3	H10	111.443	C7	N2	C8	108.975
C7	C5	H13	111.443	C7	C5	H14	111.442
C8	C4	H11	111.442	C8	C4	H12	111.443
H9	C3	H10	108.542	H11	C4	H12	108.542
H13	C5	H14	108.542	H15	C6	H16	108.542
H17	C7	H18	108.542	H19	C8	H20	108.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.461
2	N	-0.461
3	C	-0.299
4	C	-0.299
5	C	-0.299
6	C	-0.299
7	C	-0.299
8	C	-0.299
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226
13	H	0.226
14	H	0.226
15	H	0.226
16	H	0.226
17	H	0.226
18	H	0.226
19	H	0.226
20	H	0.226

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	-45.916	0.000	0.000
y	0.000	-45.916	0.000
z	0.000	0.000	-58.299

Traceless
	x	y	z
x	6.192	0.000	0.000
y	0.000	6.192	0.000
z	0.000	0.000	-12.383

Polar
3z²-r²	-24.767
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	10.321	0.000	0.000
y	0.000	10.321	0.000
z	0.000	0.000	8.679

<r²> (average value of r²) Å²

<r²>	216.292
(<r²>)^1/2	14.707

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)