CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-292.387427
Energy at 298.15K	-292.404544
HF Energy	-292.387427
Nuclear repulsion energy	336.635380

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3006	56.23
2	A	3108	2993	1.27
3	A	3079	2965	0.00
4	A	3039	2926	10.25
5	A	2923	2815	222.72
6	A	1509	1453	13.22
7	A	1485	1430	2.39
8	A	1480	1425	1.53
9	A	1416	1364	15.43
10	A	1395	1343	1.54
11	A	1316	1268	4.70
12	A	1165	1122	11.78
13	A	1087	1047	2.24
14	A	1036	997	8.24
15	A	811	781	0.00
16	A	756	728	12.16
17	A	435	419	2.95
18	A	296	285	1.05
19	A	192	185	0.66
20	A	97	93	0.01
21	E	3121	3006	23.38
21	E	3121	3006	23.39
22	E	3110	2996	65.37
22	E	3110	2996	65.36
23	E	3079	2965	16.98
23	E	3079	2965	16.98
24	E	3038	2926	30.92
24	E	3038	2926	30.92
25	E	2912	2804	20.12
25	E	2912	2804	20.12
26	E	1504	1449	7.45
26	E	1504	1449	7.45
27	E	1495	1440	2.07
27	E	1495	1440	2.07
28	E	1480	1425	2.43
28	E	1480	1425	2.43
29	E	1412	1360	23.99
29	E	1412	1360	23.99
30	E	1387	1336	0.92
30	E	1387	1336	0.92
31	E	1326	1277	23.48
31	E	1326	1277	23.48
32	E	1238	1192	24.24
32	E	1238	1192	24.24
33	E	1102	1061	16.13
33	E	1102	1061	16.13
34	E	1093	1053	16.21
34	E	1093	1053	16.22
35	E	933	898	0.94
35	E	933	898	0.94
36	E	799	769	3.62
36	E	799	769	3.62
37	E	474	457	2.33
37	E	474	457	2.33
38	E	309	298	0.36
38	E	309	298	0.36
39	E	212	205	0.05
39	E	212	205	0.05
40	E	87	84	0.21
40	E	87	84	0.21

Unscaled Zero Point Vibrational Energy (zpe) 44982.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 43322.4 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 B3PW91/6-311G**

A	B	C
0.07712	0.07712	0.04428

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.017
C2	-0.332	1.358	0.442
C3	-1.010	-0.966	0.442
C4	1.342	-0.391	0.442
C5	0.300	2.431	-0.435
C6	-2.255	-0.956	-0.435
C7	1.955	-1.475	-0.435
H8	-1.418	1.470	0.393
H9	-0.057	1.521	1.502
H10	-0.564	-1.963	0.393
H11	-1.289	-0.810	1.502
H12	1.982	0.494	0.393
H13	1.346	-0.711	1.502
H14	1.393	2.393	-0.412
H15	-0.017	2.306	-1.473
H16	0.000	3.427	-0.096
H17	-2.769	0.009	-0.412
H18	-1.988	-1.168	-1.473
H19	-2.968	-1.714	-0.096
H20	1.376	-2.403	-0.412
H21	2.005	-1.138	-1.473
H22	2.968	-1.714	-0.096

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
N1		1.4609	1.4609	1.4609	2.4908	2.4908	2.4908	2.0768	2.1267	2.0768	2.1267	2.0768	2.1267	2.8019	2.7451	3.4293	2.8019	2.7451	3.4293	2.8019	2.7451	3.4293
C2	1.4609		2.4207	2.4206	1.5234	3.1338	3.7451	1.0934	1.1072	3.3292	2.5954	2.4704	2.8667	2.1852	2.1601	2.1642	2.9131	3.5760	4.0832	4.2174	3.9189	4.5402
C3	1.4609	2.4207		2.4206	3.7451	1.5234	3.1338	2.4704	2.8667	1.0934	1.1072	3.3292	2.5954	4.2174	3.9189	4.5402	2.1852	2.1601	2.1642	2.9131	3.5760	4.0832
C4	1.4609	2.4206	2.4206		3.1338	3.7451	1.5234	3.3292	2.5954	2.4704	2.8667	1.0934	1.1072	2.9131	3.5760	4.0832	4.2174	3.9189	4.5402	2.1852	2.1601	2.1642
C5	2.4908	1.5234	3.7451	3.1338		4.2427	4.2427	2.1358	2.1696	4.5541	4.0961	2.6960	3.8367	1.0935	1.0928	1.0943	3.9094	4.3890	5.2891	4.9522	4.0895	4.9411
C6	2.4908	3.1338	1.5234	3.7451	4.2427		4.2427	2.6960	3.8367	2.1358	2.1696	4.5541	4.0961	4.9522	4.0895	4.9411	1.0935	1.0928	1.0943	3.9094	4.3890	5.2891
C7	2.4908	3.7451	3.1338	1.5234	4.2427	4.2427		4.5541	4.0961	2.6960	3.8367	2.1358	2.1696	3.9094	4.3890	5.2891	4.9522	4.0895	4.9411	1.0935	1.0928	1.0943
H8	2.0768	1.0934	2.4704	3.3292	2.1358	2.6960	4.5541		1.7571	3.5376	2.5382	3.5376	3.6915	3.0662	2.4786	2.4665	2.1457	3.2804	3.5742	4.8427	4.6906	5.4419
H9	2.1267	1.1072	2.8667	2.5954	2.1696	3.8367	4.0961	1.7571		3.6915	2.6363	2.5382	2.6363	2.5542	3.0772	2.4882	3.6475	4.4509	4.6362	4.5947	4.4915	4.7083
H10	2.0768	3.3292	1.0934	2.4704	4.5541	2.1358	2.6960	3.5376	3.6915		1.7571	3.5376	2.5382	4.8427	4.6906	5.4419	3.0662	2.4786	2.4665	2.1457	3.2804	3.5742
H11	2.1267	2.5954	1.1072	2.8667	4.0961	2.1696	3.8367	2.5382	2.6363	1.7571		3.6915	2.6363	4.5947	4.4915	4.7083	2.5542	3.0772	2.4882	3.6475	4.4509	4.6362
H12	2.0768	2.4704	3.3292	1.0934	2.6960	4.5541	2.1358	3.5376	2.5382	3.5376	3.6915		1.7571	2.1457	3.2804	3.5742	4.8427	4.6906	5.4419	3.0662	2.4786	2.4665
H13	2.1267	2.8667	2.5954	1.1072	3.8367	4.0961	2.1696	3.6915	2.6363	2.5382	2.6363	1.7571		3.6475	4.4509	4.6362	4.5947	4.4915	4.7083	2.5542	3.0772	2.4882
H14	2.8019	2.1852	4.2174	2.9131	1.0935	4.9522	3.9094	3.0662	2.5542	4.8427	4.5947	2.1457	3.6475		1.7667	1.7630	4.7959	5.0235	5.9986	4.7959	3.7379	4.4102
H15	2.7451	2.1601	3.9189	3.5760	1.0928	4.0895	4.3890	2.4786	3.0772	4.6906	4.4915	3.2804	4.4509	1.7667		1.7763	3.7379	3.9934	5.1730	5.0235	3.9935	5.1926
H16	3.4293	2.1642	4.5402	4.0832	1.0943	4.9411	5.2891	2.4665	2.4882	5.4419	4.7083	3.5742	4.6362	1.7630	1.7763		4.4102	5.1926	5.9365	5.9986	5.1730	5.9365
H17	2.8019	2.9131	2.1852	4.2174	3.9094	1.0935	4.9522	2.1457	3.6475	3.0662	2.5542	4.8427	4.5947	4.7959	3.7379	4.4102		1.7667	1.7630	4.7959	5.0235	5.9986
H18	2.7451	3.5760	2.1601	3.9189	4.3890	1.0928	4.0895	3.2804	4.4509	2.4786	3.0772	4.6906	4.4915	5.0235	3.9934	5.1926	1.7667		1.7763	3.7379	3.9934	5.1730
H19	3.4293	4.0832	2.1642	4.5402	5.2891	1.0943	4.9411	3.5742	4.6362	2.4665	2.4882	5.4419	4.7083	5.9986	5.1730	5.9365	1.7630	1.7763		4.4102	5.1926	5.9365
H20	2.8019	4.2174	2.9131	2.1852	4.9522	3.9094	1.0935	4.8427	4.5947	2.1457	3.6475	3.0662	2.5542	4.7959	5.0235	5.9986	4.7959	3.7379	4.4102		1.7667	1.7630
H21	2.7451	3.9189	3.5760	2.1601	4.0895	4.3890	1.0928	4.6906	4.4915	3.2804	4.4509	2.4786	3.0772	3.7379	3.9935	5.1730	5.0235	3.9934	5.1926	1.7667		1.7763
H22	3.4293	4.5402	4.0832	2.1642	4.9411	5.2891	1.0943	5.4419	4.7083	3.5742	4.6362	2.4665	2.4882	4.4102	5.1926	5.9365	5.9986	5.1730	5.9365	1.7630	1.7763

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.144	N1	C2	H8	107.929
N1	C2	H9	111.068	N1	C3	C6	113.144
N1	C3	H10	107.928	N1	C3	H11	111.068
N1	C4	C7	113.144	N1	C4	H12	107.929
N1	C4	H13	111.068	C2	N1	C3	111.890
C2	N1	C4	111.890	C2	C5	H14	112.200
C2	C5	H15	110.225	C2	C5	H16	110.468
C3	N1	C4	111.890	C3	C6	H17	112.200
C3	C6	H18	110.225	C3	C6	H19	110.468
C4	C7	H20	112.200	C4	C7	H21	110.225
C4	C7	H22	110.468	C5	C2	H8	108.293
C5	C2	H9	110.124	C6	C3	H10	108.293
C6	C3	H11	110.124	C7	C4	H12	108.293
C7	C4	H13	110.124	H8	C2	H9	105.964
H10	C3	H11	105.964	H12	C4	H13	105.964
H14	C5	H15	107.815	H14	C5	H16	107.382
H15	C5	H16	108.623	H17	C6	H18	107.815
H17	C6	H19	107.382	H18	C6	H19	108.623
H20	C7	H21	107.815	H20	C7	H22	107.382
H21	C7	H22	108.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.356
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.302
6	C	-0.302
7	C	-0.302
8	H	0.123
9	H	0.104
10	H	0.123
11	H	0.104
12	H	0.123
13	H	0.104
14	H	0.111
15	H	0.126
16	H	0.115
17	H	0.111
18	H	0.126
19	H	0.115
20	H	0.111
21	H	0.126
22	H	0.115

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	0.548	0.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.333	0.000	0.000
y	0.000	-46.333	0.000
z	0.000	0.000	-48.901

Traceless
	x	y	z
x	1.284	0.000	0.000
y	0.000	1.284	0.000
z	0.000	0.000	-2.567

Polar
3z²-r²	-5.135
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	12.514	0.000	0.000
y	0.000	12.514	0.000
z	0.000	0.000	10.759

<r²> (average value of r²) Å²

<r²>	287.491
(<r²>)^1/2	16.956

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/6-311G**

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 C6H15N (triethylamine)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)