CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-290.897891
Energy at 298.15K	-290.914834
HF Energy	-290.897891
Nuclear repulsion energy	339.658439

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3025	27.82
2	A	3048	3010	3.72
3	A	2996	2960	0.01
4	A	2973	2936	7.99
5	A	2811	2777	214.56
6	A	1443	1425	19.70
7	A	1411	1394	8.81
8	A	1405	1388	0.17
9	A	1357	1340	16.56
10	A	1331	1314	8.96
11	A	1266	1250	8.73
12	A	1131	1117	15.95
13	A	1059	1046	1.94
14	A	1037	1024	19.24
15	A	790	781	0.18
16	A	753	744	12.85
17	A	427	422	2.57
18	A	312	308	1.23
19	A	175	173	0.41
20	A	67	67	0.08
21	E	3062	3024	7.71
21	E	3062	3024	7.71
22	E	3049	3011	37.02
22	E	3049	3011	37.01
23	E	2998	2961	16.49
23	E	2998	2961	16.49
24	E	2973	2936	21.38
24	E	2973	2936	21.39
25	E	2800	2766	23.32
25	E	2800	2766	23.32
26	E	1434	1416	9.48
26	E	1434	1416	9.48
27	E	1423	1406	9.23
27	E	1423	1406	9.23
28	E	1406	1389	0.96
28	E	1406	1389	0.96
29	E	1358	1341	25.08
29	E	1358	1341	25.08
30	E	1326	1310	5.77
30	E	1326	1310	5.77
31	E	1277	1262	27.47
31	E	1277	1262	27.47
32	E	1208	1193	30.75
32	E	1208	1193	30.75
33	E	1097	1084	14.33
33	E	1097	1084	14.32
34	E	1067	1054	7.37
34	E	1067	1054	7.37
35	E	920	908	1.17
35	E	920	908	1.17
36	E	772	762	3.31
36	E	772	762	3.31
37	E	474	468	3.42
37	E	474	468	3.42
38	E	295	291	0.37
38	E	295	291	0.37
39	E	218	215	0.04
39	E	218	215	0.04
40	E	93	92	0.38
40	E	93	92	0.38

Unscaled Zero Point Vibrational Energy (zpe) 43676.5 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 43139.3 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 LSDA/6-311G**

A	B	C
0.07931	0.07931	0.04480

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.043
C2	0.360	1.328	-0.395
C3	0.970	-0.975	-0.395
C4	-1.330	-0.352	-0.395
C5	-0.334	2.418	0.380
C6	2.261	-0.919	0.380
C7	-1.927	-1.498	0.380
H8	1.449	1.441	-0.268
H9	0.165	1.442	-1.493
H10	0.523	-1.976	-0.268
H11	1.166	-0.864	-1.493
H12	-1.972	0.535	-0.268
H13	-1.331	-0.578	-1.493
H14	-1.429	2.384	0.258
H15	-0.113	2.316	1.453
H16	0.000	3.411	0.043
H17	2.779	0.045	0.258
H18	2.062	-1.060	1.453
H19	2.954	-1.705	0.043
H20	-1.350	-2.429	0.258
H21	-1.949	-1.256	1.453
H22	-2.954	-1.705	0.043

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		1.4438	1.4438	1.4438	2.4636	2.4636	2.4636	2.0672	2.1129	2.0672	2.1129	2.0672	2.1129	2.7873	2.7140	3.4109	2.7873	2.7140	3.4109	2.7873	2.7140	3.4109
C2	1.4438		2.3827	2.3827	1.5065	3.0438	3.7166	1.1029	1.1201	3.3099	2.5802	2.4666	2.7740	2.1770	2.1489	2.1590	2.8147	3.4667	4.0154	4.1789	3.9275	4.5137
C3	1.4438	2.3827		2.3827	3.7166	1.5065	3.0438	2.4666	2.7740	1.1029	1.1201	3.3099	2.5802	4.1789	3.9275	4.5137	2.1770	2.1489	2.1590	2.8147	3.4667	4.0154
C4	1.4438	2.3827	2.3827		3.0438	3.7166	1.5065	3.3099	2.5802	2.4666	2.7740	1.1029	1.1201	2.8147	3.4667	4.0154	4.1789	3.9275	4.5137	2.1770	2.1489	2.1590
C5	2.4636	1.5065	3.7166	3.0438		4.2270	4.2270	2.1339	2.1694	4.5225	4.0649	2.5785	3.6705	1.1018	1.1006	1.1008	3.9155	4.3576	5.2843	4.9534	4.1542	4.8965
C6	2.4636	3.0438	1.5065	3.7166	4.2270		4.2270	2.5785	3.6705	2.1339	2.1694	4.5225	4.0649	4.9534	4.1542	4.8965	1.1018	1.1006	1.1008	3.9155	4.3576	5.2843
C7	2.4636	3.7166	3.0438	1.5065	4.2270	4.2270		4.5225	4.0649	2.5785	3.6705	2.1339	2.1694	3.9155	4.3576	5.2843	4.9534	4.1542	4.8965	1.1018	1.1006	1.1008
H8	2.0672	1.1029	2.4666	3.3099	2.1339	2.5785	4.5225		1.7747	3.5398	2.6253	3.5398	3.6479	3.0736	2.4838	2.4654	1.9976	3.0970	3.5015	4.8050	4.6675	5.4208
H9	2.1129	1.1201	2.7740	2.5802	2.1694	3.6705	4.0649	1.7747		3.6479	2.5137	2.6253	2.5137	2.5475	3.0853	2.5027	3.4415	4.3054	4.4769	4.5102	4.5196	4.6896
H10	2.0672	3.3099	1.1029	2.4666	4.5225	2.1339	2.5785	3.5398	3.6479		1.7747	3.5398	2.6253	4.8050	4.6675	5.4208	3.0736	2.4838	2.4654	1.9976	3.0970	3.5015
H11	2.1129	2.5802	1.1201	2.7740	4.0649	2.1694	3.6705	2.6253	2.5137	1.7747		3.6479	2.5137	4.5102	4.5196	4.6896	2.5475	3.0853	2.5027	3.4415	4.3054	4.4769
H12	2.0672	2.4666	3.3099	1.1029	2.5785	4.5225	2.1339	3.5398	2.6253	3.5398	3.6479		1.7747	1.9976	3.0970	3.5015	4.8050	4.6675	5.4208	3.0736	2.4838	2.4654
H13	2.1129	2.7740	2.5802	1.1201	3.6705	4.0649	2.1694	3.6479	2.5137	2.6253	2.5137	1.7747		3.4415	4.3054	4.4769	4.5102	4.5196	4.6896	2.5475	3.0853	2.5027
H14	2.7873	2.1770	4.1789	2.8147	1.1018	4.9534	3.9155	3.0736	2.5475	4.8050	4.5102	1.9976	3.4415		1.7787	1.7726	4.8134	5.0473	5.9978	4.8134	3.8664	4.3696
H15	2.7140	2.1489	3.9275	3.4667	1.1006	4.1542	4.3576	2.4838	3.0853	4.6675	4.5196	3.0970	4.3054	1.7787		1.7887	3.8664	4.0164	5.2507	5.0473	4.0164	5.1215
H16	3.4109	2.1590	4.5137	4.0154	1.1008	4.8965	5.2843	2.4654	2.5027	5.4208	4.6896	3.5015	4.4769	1.7726	1.7887		4.3696	5.1215	5.9079	5.9978	5.2507	5.9079
H17	2.7873	2.8147	2.1770	4.1789	3.9155	1.1018	4.9534	1.9976	3.4415	3.0736	2.5475	4.8050	4.5102	4.8134	3.8664	4.3696		1.7787	1.7726	4.8134	5.0473	5.9978
H18	2.7140	3.4667	2.1489	3.9275	4.3576	1.1006	4.1542	3.0970	4.3054	2.4838	3.0853	4.6675	4.5196	5.0473	4.0164	5.1215	1.7787		1.7887	3.8664	4.0164	5.2507
H19	3.4109	4.0154	2.1590	4.5137	5.2843	1.1008	4.8965	3.5015	4.4769	2.4654	2.5027	5.4208	4.6896	5.9978	5.2507	5.9079	1.7726	1.7887		4.3696	5.1215	5.9079
H20	2.7873	4.1789	2.8147	2.1770	4.9534	3.9155	1.1018	4.8050	4.5102	1.9976	3.4415	3.0736	2.5475	4.8134	5.0473	5.9978	4.8134	3.8664	4.3696		1.7787	1.7726
H21	2.7140	3.9275	3.4667	2.1489	4.1542	4.3576	1.1006	4.6675	4.5196	3.0970	4.3054	2.4838	3.0853	3.8664	4.0164	5.2507	5.0473	4.0164	5.1215	1.7787		1.7887
H22	3.4109	4.5137	4.0154	2.1590	4.8965	5.2843	1.1008	5.4208	4.6896	3.5015	4.4769	2.4654	2.5027	4.3696	5.1215	5.9079	5.9978	5.2507	5.9079	1.7726	1.7887

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.219	N1	C2	H8	107.772
N1	C2	H9	110.351	N1	C3	C6	113.219
N1	C3	H10	107.772	N1	C3	H11	110.351
N1	C4	C7	113.219	N1	C4	H12	107.772
N1	C4	H13	110.351	C2	N1	C3	111.204
C2	N1	C4	111.204	C2	C5	H14	112.223
C2	C5	H15	110.048	C2	C5	H16	110.841
C3	N1	C4	111.204	C3	C6	H17	112.223
C3	C6	H18	110.048	C3	C6	H19	110.841
C4	C7	H20	112.223	C4	C7	H21	110.048
C4	C7	H22	110.841	C5	C2	H8	108.739
C5	C2	H9	110.507	C6	C3	H10	108.739
C6	C3	H11	110.507	C7	C4	H12	108.739
C7	C4	H13	110.507	H8	C2	H9	105.940
H10	C3	H11	105.940	H12	C4	H13	105.940
H14	C5	H15	107.729	H14	C5	H16	107.179
H15	C5	H16	108.684	H17	C6	H18	107.729
H17	C6	H19	107.179	H18	C6	H19	108.684
H20	C7	H21	107.729	H20	C7	H22	107.179
H21	C7	H22	108.684

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.281
2	C	-0.235
3	C	-0.235
4	C	-0.235
5	C	-0.389
6	C	-0.389
7	C	-0.389
8	H	0.149
9	H	0.127
10	H	0.149
11	H	0.127
12	H	0.149
13	H	0.127
14	H	0.138
15	H	0.156
16	H	0.148
17	H	0.138
18	H	0.156
19	H	0.148
20	H	0.138
21	H	0.156
22	H	0.148

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	-0.358	0.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.789	0.000	0.000
y	0.000	-46.789	0.000
z	0.000	0.000	-50.010

Traceless
	x	y	z
x	1.611	0.000	0.000
y	0.000	1.611	0.000
z	0.000	0.000	-3.222

Polar
3z²-r²	-6.444
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	13.174	0.000	0.000
y	0.000	13.175	0.000
z	0.000	0.000	11.354

<r²> (average value of r²) Å²

<r²>	283.078
(<r²>)^1/2	16.825

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)