CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-290.910667
Energy at 298.15K	-290.927904
HF Energy	-290.241416
Nuclear repulsion energy	332.534914

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3027	49.52
2	A	3140	3005	6.20
3	A	3105	2971	1.21
4	A	3062	2930	5.65
5	A	2956	2828	191.37
6	A	1581	1513	7.00
7	A	1566	1498	0.90
8	A	1560	1492	0.99
9	A	1480	1416	6.85
10	A	1465	1402	9.10
11	A	1352	1293	1.83
12	A	1216	1164	7.88
13	A	1130	1081	3.03
14	A	1045	1000	3.30
15	A	838	802	0.36
16	A	727	695	12.60
17	A	440	421	5.02
18	A	300	287	1.41
19	A	194	186	1.23
20	A	95	91	0.01
21	E	3164	3027	26.78
21	E	3164	3027	26.78
22	E	3143	3008	58.76
22	E	3143	3008	58.76
23	E	3105	2971	26.94
23	E	3105	2971	26.94
24	E	3062	2930	31.04
24	E	3062	2930	31.04
25	E	2949	2822	15.31
25	E	2949	2822	15.31
26	E	1580	1511	5.63
26	E	1580	1511	5.63
27	E	1573	1505	0.83
27	E	1573	1505	0.83
28	E	1559	1492	2.51
28	E	1559	1492	2.51
29	E	1480	1416	8.73
29	E	1480	1416	8.73
30	E	1442	1380	11.83
30	E	1442	1380	11.83
31	E	1360	1301	14.83
31	E	1360	1301	14.83
32	E	1275	1220	16.53
32	E	1275	1220	16.53
33	E	1142	1093	2.72
33	E	1142	1093	2.72
34	E	1104	1057	32.02
34	E	1104	1057	32.02
35	E	948	907	2.36
35	E	948	907	2.36
36	E	832	796	3.80
36	E	832	796	3.80
37	E	478	457	3.06
37	E	478	457	3.06
38	E	320	306	0.58
38	E	320	306	0.58
39	E	225	215	0.04
39	E	225	215	0.04
40	E	85	81	0.23
40	E	85	81	0.23

Unscaled Zero Point Vibrational Energy (zpe) 46034.1 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 44045.4 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 MP2/6-31G

A	B	C
0.07515	0.07515	0.04347

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

Geometric Data calculated at MP2/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.042
C2	-0.334	1.392	0.466
C3	-1.038	-0.985	0.466
C4	1.372	-0.407	0.466
C5	0.299	2.446	-0.460
C6	-2.268	-0.965	-0.460
C7	1.969	-1.482	-0.460
H8	-1.427	1.495	0.425
H9	-0.036	1.571	1.522
H10	-0.581	-1.983	0.425
H11	-1.342	-0.817	1.522
H12	2.008	0.488	0.425
H13	1.379	-0.754	1.522
H14	1.396	2.398	-0.442
H15	-0.036	2.273	-1.491
H16	0.000	3.459	-0.151
H17	-2.774	0.010	-0.442
H18	-1.951	-1.168	-1.491
H19	-2.995	-1.729	-0.151
H20	1.378	-2.407	-0.442
H21	1.987	-1.106	-1.491
H22	2.995	-1.729	-0.151

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		1.4929	1.4929	1.4929	2.5150	2.5150	2.5150	2.1020	2.1585	2.1020	2.1585	2.1020	2.1585	2.8161	2.7421	3.4641	2.8161	2.7421	3.4641	2.8161	2.7421	3.4641
C2	1.4929		2.4793	2.4793	1.5394	3.1860	3.7973	1.0986	1.1114	3.3846	2.6477	2.5110	2.9415	2.1973	2.1670	2.1826	2.9477	3.6049	4.1480	4.2653	3.9310	4.6051
C3	1.4929	2.4793		2.4793	3.7973	1.5394	3.1860	2.5110	2.9415	1.0986	1.1114	3.3846	2.6477	4.2653	3.9310	4.6051	2.1973	2.1670	2.1826	2.9477	3.6049	4.1480
C4	1.4929	2.4793	2.4793		3.1860	3.7973	1.5394	3.3846	2.6477	2.5110	2.9415	1.0986	1.1114	2.9477	3.6049	4.1480	4.2653	3.9310	4.6051	2.1973	2.1670	2.1826
C5	2.5150	1.5394	3.7973	3.1860		4.2683	4.2683	2.1598	2.1927	4.6020	4.1557	2.7460	3.9162	1.0984	1.0972	1.1000	3.9213	4.3796	5.3273	4.9723	4.0653	4.9803
C6	2.5150	3.1860	1.5394	3.7973	4.2683		4.2683	2.7460	3.9162	2.1598	2.1927	4.6020	4.1557	4.9723	4.0653	4.9803	1.0984	1.0972	1.1000	3.9213	4.3796	5.3272
C7	2.5150	3.7973	3.1860	1.5394	4.2683	4.2683		4.6020	4.1557	2.7460	3.9162	2.1598	2.1927	3.9213	4.3796	5.3273	4.9723	4.0653	4.9803	1.0984	1.0972	1.1000
H8	2.1020	1.0986	2.5110	3.3846	2.1598	2.7460	4.6020		1.7729	3.5799	2.5608	3.5799	3.7595	3.0875	2.4920	2.4945	2.1846	3.3219	3.6317	4.8839	4.6996	5.5032
H9	2.1585	1.1114	2.9415	2.6477	2.1927	3.9162	4.1557	1.7729		3.7595	2.7216	2.5608	2.7216	2.5674	3.0937	2.5226	3.7134	4.4991	4.7376	4.6569	4.5093	4.7834
H10	2.1020	3.3846	1.0986	2.5110	4.6020	2.1598	2.7460	3.5799	3.7595		1.7729	3.5799	2.5608	4.8839	4.6996	5.5032	3.0875	2.4920	2.4945	2.1846	3.3219	3.6317
H11	2.1585	2.6477	1.1114	2.9415	4.1557	2.1927	3.9162	2.5608	2.7216	1.7729		3.7595	2.7216	4.6569	4.5093	4.7834	2.5674	3.0937	2.5226	3.7134	4.4991	4.7376
H12	2.1020	2.5110	3.3846	1.0986	2.7460	4.6020	2.1598	3.5799	2.5608	3.5799	3.7595		1.7729	2.1846	3.3219	3.6317	4.8839	4.6996	5.5032	3.0875	2.4920	2.4945
H13	2.1585	2.9415	2.6477	1.1114	3.9162	4.1557	2.1927	3.7595	2.7216	2.5608	2.7216	1.7729		3.7134	4.4991	4.7376	4.6569	4.5093	4.7834	2.5674	3.0937	2.5226
H14	2.8161	2.1973	4.2653	2.9477	1.0984	4.9723	3.9213	3.0875	2.5674	4.8839	4.6569	2.1846	3.7134		1.7789	1.7773	4.8050	5.0009	6.0330	4.8050	3.7042	4.4356
H15	2.7421	2.1670	3.9310	3.6049	1.0972	4.0653	4.3796	2.4920	3.0937	4.6996	4.5093	3.3219	4.4991	1.7789		1.7895	3.7042	3.9378	5.1551	5.0009	3.9378	5.1965
H16	3.4641	2.1826	4.6051	4.1480	1.1000	4.9803	5.3273	2.4945	2.5226	5.5032	4.7834	3.6317	4.7376	1.7773	1.7895		4.4356	5.1965	5.9906	6.0330	5.1551	5.9906
H17	2.8161	2.9477	2.1973	4.2653	3.9213	1.0984	4.9723	2.1846	3.7134	3.0875	2.5674	4.8839	4.6569	4.8050	3.7042	4.4356		1.7789	1.7773	4.8050	5.0009	6.0330
H18	2.7421	3.6049	2.1670	3.9310	4.3796	1.0972	4.0653	3.3219	4.4991	2.4920	3.0937	4.6996	4.5093	5.0009	3.9378	5.1965	1.7789		1.7895	3.7042	3.9378	5.1551
H19	3.4641	4.1480	2.1826	4.6051	5.3273	1.1000	4.9803	3.6317	4.7376	2.4945	2.5226	5.5032	4.7834	6.0330	5.1551	5.9906	1.7773	1.7895		4.4356	5.1965	5.9906
H20	2.8161	4.2653	2.9477	2.1973	4.9723	3.9213	1.0984	4.8839	4.6569	2.1846	3.7134	3.0875	2.5674	4.8050	5.0009	6.0330	4.8050	3.7042	4.4356		1.7789	1.7773
H21	2.7421	3.9310	3.6049	2.1670	4.0653	4.3796	1.0972	4.6996	4.5093	3.3219	4.4991	2.4920	3.0937	3.7042	3.9378	5.1551	5.0009	3.9378	5.1965	1.7789		1.7895
H22	3.4641	4.6051	4.1480	2.1826	4.9803	5.3272	1.1000	5.5032	4.7834	3.6317	4.7376	2.4945	2.5226	4.4356	5.1965	5.9906	6.0330	5.1551	5.9906	1.7773	1.7895

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.061	N1	C2	H8	107.431
N1	C2	H9	111.108	N1	C3	C6	112.061
N1	C3	H10	107.431	N1	C3	H11	111.108
N1	C4	C7	112.061	N1	C4	H12	107.431
N1	C4	H13	111.108	C2	N1	C3	112.268
C2	N1	C4	112.268	C2	C5	H14	111.722
C2	C5	H15	109.404	C2	C5	H16	110.461
C3	N1	C4	112.268	C3	C6	H17	111.722
C3	C6	H18	109.404	C3	C6	H19	110.461
C4	C7	H20	111.722	C4	C7	H21	109.404
C4	C7	H22	110.461	C5	C2	H8	108.760
C5	C2	H9	110.575	C6	C3	H10	108.760
C6	C3	H11	110.575	C7	C4	H12	108.760
C7	C4	H13	110.575	H8	C2	H9	106.680
H10	C3	H11	106.680	H12	C4	H13	106.680
H14	C5	H15	108.237	H14	C5	H16	107.888
H15	C5	H16	109.062	H17	C6	H18	108.237
H17	C6	H19	107.888	H18	C6	H19	109.062
H20	C7	H21	108.237	H20	C7	H22	107.888
H21	C7	H22	109.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)