CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-291.414705
Energy at 298.15K	-291.432031
HF Energy	-290.370209
Nuclear repulsion energy	336.019857

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3004	46.71
2	A	3139	2989	8.05
3	A	3114	2965	0.62
4	A	3068	2922	5.80
5	A	2976	2834	164.71
6	A	1567	1492	7.59
7	A	1544	1470	0.01
8	A	1539	1465	2.31
9	A	1473	1402	14.66
10	A	1447	1378	0.08
11	A	1349	1285	3.35
12	A	1212	1154	9.67
13	A	1124	1070	2.44
14	A	1064	1013	6.32
15	A	837	797	0.06
16	A	772	735	10.60
17	A	455	433	3.68
18	A	316	301	0.95
19	A	200	190	0.66
20	A	103	98	0.01
21	E	3157	3006	36.04
21	E	3157	3006	36.04
22	E	3142	2992	48.10
22	E	3142	2992	48.10
23	E	3111	2963	24.33
23	E	3111	2963	24.33
24	E	3068	2922	25.99
24	E	3068	2922	25.99
25	E	2967	2825	10.64
25	E	2967	2825	10.64
26	E	1564	1490	3.80
26	E	1564	1490	3.80
27	E	1551	1477	0.43
27	E	1551	1477	0.43
28	E	1539	1465	2.91
28	E	1539	1465	2.91
29	E	1470	1400	20.70
29	E	1470	1400	20.70
30	E	1433	1364	8.09
30	E	1433	1364	8.09
31	E	1362	1297	19.63
31	E	1362	1297	19.63
32	E	1278	1217	16.73
32	E	1278	1217	16.73
33	E	1138	1084	9.86
33	E	1138	1084	9.86
34	E	1125	1071	15.99
34	E	1125	1071	15.99
35	E	958	912	1.48
35	E	958	912	1.48
36	E	822	783	2.67
36	E	822	783	2.67
37	E	485	462	2.44
37	E	485	462	2.44
38	E	326	311	0.50
38	E	326	311	0.50
39	E	225	214	0.03
39	E	225	214	0.03
40	E	94	89	0.22
40	E	94	89	0.22

Unscaled Zero Point Vibrational Energy (zpe) 46037.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 43841.6 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 QCISD/6-31G*

A	B	C
0.07692	0.07692	0.04429

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.000
C2	0.328	1.359	-0.451
C3	1.013	-0.964	-0.451
C4	-1.341	-0.396	-0.451
C5	-0.295	2.432	0.439
C6	2.254	-0.960	0.439
C7	-1.958	-1.472	0.439
H8	1.418	1.475	-0.418
H9	0.032	1.512	-1.509
H10	0.569	-1.965	-0.418
H11	1.293	-0.784	-1.509
H12	-1.986	0.490	-0.418
H13	-1.325	-0.728	-1.509
H14	-1.391	2.388	0.432
H15	0.042	2.297	1.473
H16	0.000	3.433	0.098
H17	2.764	0.010	0.432
H18	1.968	-1.184	1.473
H19	2.973	-1.716	0.098
H20	-1.373	-2.399	0.432
H21	-2.010	-1.112	1.473
H22	-2.973	-1.716	0.098

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		1.4696	1.4696	1.4696	2.4884	2.4884	2.4884	2.0881	2.1364	2.0881	2.1364	2.0881	2.1364	2.7974	2.7284	3.4342	2.7974	2.7284	3.4342	2.7974	2.7284	3.4342
C2	1.4696		2.4222	2.4222	1.5265	3.1432	3.7461	1.0963	1.1086	3.3336	2.5775	2.4722	2.8649	2.1893	2.1592	2.1699	2.9212	3.5866	4.0938	4.2187	3.9085	4.5452
C3	1.4696	2.4222		2.4222	3.7461	1.5265	3.1432	2.4722	2.8649	1.0963	1.1086	3.3336	2.5775	4.2187	3.9085	4.5452	2.1893	2.1592	2.1699	2.9212	3.5866	4.0938
C4	1.4696	2.4222	2.4222		3.1432	3.7461	1.5265	3.3336	2.5775	2.4722	2.8649	1.0963	1.1086	2.9212	3.5866	4.0938	4.2187	3.9085	4.5452	2.1893	2.1592	2.1699
C5	2.4884	1.5265	3.7461	3.1432		4.2426	4.2426	2.1408	2.1789	4.5620	4.0811	2.7131	3.8516	1.0964	1.0959	1.0980	3.9015	4.3896	5.2919	4.9491	4.0702	4.9488
C6	2.4884	3.1432	1.5265	3.7461	4.2426		4.2426	2.7131	3.8516	2.1408	2.1789	4.5620	4.0811	4.9491	4.0702	4.9488	1.0964	1.0959	1.0980	3.9015	4.3896	5.2919
C7	2.4884	3.7461	3.1432	1.5265	4.2426	4.2426		4.5620	4.0811	2.7131	3.8516	2.1408	2.1789	3.9015	4.3896	5.2919	4.9491	4.0702	4.9488	1.0964	1.0959	1.0980
H8	2.0881	1.0963	2.4722	3.3336	2.1408	2.7131	4.5620		1.7638	3.5434	2.5118	3.5434	3.6832	3.0731	2.4783	2.4717	2.1630	3.3089	3.5875	4.8492	4.6920	5.4524
H9	2.1364	1.1086	2.8649	2.5775	2.1789	3.8516	4.0811	1.7638		3.6832	2.6186	2.5118	2.6186	2.5615	3.0834	2.5053	3.6715	4.4615	4.6529	4.5861	4.4660	4.6943
H10	2.0881	3.3336	1.0963	2.4722	4.5620	2.1408	2.7131	3.5434	3.6832		1.7638	3.5434	2.5118	4.8492	4.6920	5.4524	3.0731	2.4783	2.4717	2.1630	3.3089	3.5875
H11	2.1364	2.5775	1.1086	2.8649	4.0811	2.1789	3.8516	2.5118	2.6186	1.7638		3.6832	2.6186	4.5861	4.4660	4.6943	2.5615	3.0834	2.5053	3.6715	4.4615	4.6529
H12	2.0881	2.4722	3.3336	1.0963	2.7131	4.5620	2.1408	3.5434	2.5118	3.5434	3.6832		1.7638	2.1630	3.3089	3.5875	4.8492	4.6920	5.4524	3.0731	2.4783	2.4717
H13	2.1364	2.8649	2.5775	1.1086	3.8516	4.0811	2.1789	3.6832	2.6186	2.5118	2.6186	1.7638		3.6715	4.4615	4.6529	4.5861	4.4660	4.6943	2.5615	3.0834	2.5053
H14	2.7974	2.1893	4.2187	2.9212	1.0964	4.9491	3.9015	3.0731	2.5615	4.8492	4.5861	2.1630	3.6715		1.7734	1.7711	4.7873	5.0132	6.0003	4.7873	3.7042	4.4117
H15	2.7284	2.1592	3.9085	3.5866	1.0959	4.0702	4.3896	2.4783	3.0834	4.6920	4.4660	3.3089	4.4615	1.7734		1.7836	3.7042	3.9786	5.1561	5.0132	3.9786	5.2039
H16	3.4342	2.1699	4.5452	4.0938	1.0980	4.9488	5.2919	2.4717	2.5053	5.4524	4.6943	3.5875	4.6529	1.7711	1.7836		4.4117	5.2039	5.9458	6.0003	5.1561	5.9458
H17	2.7974	2.9212	2.1893	4.2187	3.9015	1.0964	4.9491	2.1630	3.6715	3.0731	2.5615	4.8492	4.5861	4.7873	3.7042	4.4117		1.7734	1.7711	4.7873	5.0132	6.0003
H18	2.7284	3.5866	2.1592	3.9085	4.3896	1.0959	4.0702	3.3089	4.4615	2.4783	3.0834	4.6920	4.4660	5.0132	3.9786	5.2039	1.7734		1.7836	3.7042	3.9786	5.1561
H19	3.4342	4.0938	2.1699	4.5452	5.2919	1.0980	4.9488	3.5875	4.6529	2.4717	2.5053	5.4524	4.6943	6.0003	5.1561	5.9458	1.7711	1.7836		4.4117	5.2039	5.9458
H20	2.7974	4.2187	2.9212	2.1893	4.9491	3.9015	1.0964	4.8492	4.5861	2.1630	3.6715	3.0731	2.5615	4.7873	5.0132	6.0003	4.7873	3.7042	4.4117		1.7734	1.7711
H21	2.7284	3.9085	3.5866	2.1592	4.0702	4.3896	1.0959	4.6920	4.4660	3.3089	4.4615	2.4783	3.0834	3.7042	3.9786	5.1561	5.0132	3.9786	5.2039	1.7734		1.7836
H22	3.4342	4.5452	4.0938	2.1699	4.9488	5.2919	1.0980	5.4524	4.6943	3.5875	4.6529	2.4717	2.5053	4.4117	5.2039	5.9458	6.0003	5.1561	5.9458	1.7711	1.7836

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.291	N1	C2	H8	108.047
N1	C2	H9	111.142	N1	C3	C6	112.291
N1	C3	H10	108.047	N1	C3	H11	111.142
N1	C4	C7	112.291	N1	C4	H12	108.047
N1	C4	H13	111.142	C2	N1	C3	110.993
C2	N1	C4	110.993	C2	C5	H14	112.121
C2	C5	H15	109.758	C2	C5	H16	110.480
C3	N1	C4	110.993	C3	C6	H17	112.121
C3	C6	H18	109.758	C3	C6	H19	110.480
C4	C7	H20	112.121	C4	C7	H21	109.758
C4	C7	H22	110.480	C5	C2	H8	108.299
C5	C2	H9	110.557	C6	C3	H10	108.299
C6	C3	H11	110.557	C7	C4	H12	108.299
C7	C4	H13	110.557	H8	C2	H9	106.246
H10	C3	H11	106.246	H12	C4	H13	106.246
H14	C5	H15	107.978	H14	C5	H16	107.625
H15	C5	H16	108.777	H17	C6	H18	107.978
H17	C6	H19	107.625	H18	C6	H19	108.777
H20	C7	H21	107.978	H20	C7	H22	107.625
H21	C7	H22	108.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)