CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-290.447482
Energy at 298.15K	-290.465161
HF Energy	-290.447482
Nuclear repulsion energy	337.394130

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	2940	69.22
2	A	3225	2930	12.64
3	A	3220	2926	17.70
4	A	3164	2874	8.24
5	A	3086	2804	231.61
6	A	1643	1493	8.62
7	A	1611	1464	0.12
8	A	1605	1458	3.19
9	A	1555	1412	13.33
10	A	1523	1383	0.27
11	A	1433	1302	6.41
12	A	1272	1156	12.31
13	A	1181	1073	4.36
14	A	1094	994	3.67
15	A	873	793	0.48
16	A	812	738	11.60
17	A	475	431	4.16
18	A	319	289	0.83
19	A	210	190	0.82
20	A	107	97	0.00
21	E	3246	2949	110.59
21	E	3246	2949	110.59
22	E	3227	2931	31.07
22	E	3227	2931	31.07
23	E	3210	2917	24.19
23	E	3210	2917	24.19
24	E	3164	2874	45.50
24	E	3164	2874	45.50
25	E	3074	2793	11.28
25	E	3074	2793	11.28
26	E	1637	1488	3.72
26	E	1637	1488	3.72
27	E	1617	1469	0.21
27	E	1617	1469	0.21
28	E	1605	1459	3.64
28	E	1605	1459	3.64
29	E	1551	1409	30.33
29	E	1551	1409	30.33
30	E	1515	1377	5.52
30	E	1515	1377	5.52
31	E	1447	1315	22.82
31	E	1447	1315	22.82
32	E	1351	1227	20.78
32	E	1351	1227	20.78
33	E	1193	1084	12.82
33	E	1193	1084	12.82
34	E	1171	1064	22.31
34	E	1171	1064	22.31
35	E	993	902	1.21
35	E	993	902	1.21
36	E	861	782	2.80
36	E	861	782	2.80
37	E	505	459	1.69
37	E	505	459	1.69
38	E	342	311	0.45
38	E	342	311	0.45
39	E	230	209	0.06
39	E	230	209	0.06
40	E	94	85	0.18
40	E	94	85	0.18

Unscaled Zero Point Vibrational Energy (zpe) 47853.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 43475.3 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 HF/6-311G**

A	B	C
0.07714	0.07714	0.04477

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.055
C2	-0.315	1.362	0.464
C3	-1.022	-0.954	0.464
C4	1.337	-0.408	0.464
C5	0.282	2.416	-0.462
C6	-2.233	-0.964	-0.462
C7	1.952	-1.452	-0.462
H8	-1.392	1.481	0.458
H9	0.005	1.546	1.496
H10	-0.586	-1.946	0.458
H11	-1.341	-0.769	1.496
H12	1.978	0.465	0.458
H13	1.337	-0.777	1.496
H14	1.366	2.373	-0.488
H15	-0.082	2.272	-1.474
H16	0.000	3.412	-0.131
H17	-2.738	-0.004	-0.488
H18	-1.927	-1.207	-1.474
H19	-2.955	-1.706	-0.131
H20	1.372	-2.369	-0.488
H21	2.009	-1.065	-1.474
H22	2.955	-1.706	-0.131

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		1.4567	1.4567	1.4567	2.4868	2.4868	2.4868	2.0718	2.1131	2.0718	2.1131	2.0718	2.1131	2.7912	2.7404	3.4174	2.7912	2.7404	3.4174	2.7912	2.7404	3.4174
C2	1.4567		2.4215	2.4215	1.5250	3.1541	3.7303	1.0834	1.0955	3.3191	2.5802	2.4627	2.8929	2.1805	2.1544	2.1581	2.9397	3.5997	4.0911	4.2044	3.8795	4.5237
C3	1.4567	2.4215		2.4215	3.7303	1.5250	3.1541	2.4627	2.8929	1.0834	1.0955	3.3191	2.5802	4.2044	3.8795	4.5237	2.1805	2.1544	2.1581	2.9397	3.5997	4.0911
C4	1.4567	2.4215	2.4215		3.1541	3.7303	1.5250	3.3191	2.5802	2.4627	2.8929	1.0834	1.0955	2.9397	3.5997	4.0911	4.2044	3.8795	4.5237	2.1805	2.1544	2.1581
C5	2.4868	1.5250	3.7303	3.1541		4.2129	4.2129	2.1268	2.1604	4.5416	4.0757	2.7444	3.8915	1.0852	1.0850	1.0870	3.8695	4.3623	5.2514	4.9079	4.0155	4.9244
C6	2.4868	3.1541	1.5250	3.7303	4.2129		4.2129	2.7444	3.8915	2.1268	2.1604	4.5416	4.0757	4.9078	4.0155	4.9244	1.0852	1.0850	1.0870	3.8695	4.3623	5.2514
C7	2.4868	3.7303	3.1541	1.5250	4.2129	4.2129		4.5416	4.0757	2.7444	3.8915	2.1268	2.1604	3.8695	4.3623	5.2514	4.9078	4.0155	4.9244	1.0852	1.0850	1.0870
H8	2.0718	1.0834	2.4627	3.3191	2.1268	2.7444	4.5416		1.7414	3.5201	2.4777	3.5201	3.6906	3.0490	2.4651	2.4528	2.2159	3.3535	3.5980	4.8330	4.6671	5.4223
H9	2.1131	1.0955	2.8929	2.5802	2.1604	3.8915	4.0757	1.7414		3.6906	2.6780	2.4777	2.6780	2.5439	3.0588	2.4756	3.7230	4.4871	4.6888	4.5972	4.4334	4.6827
H10	2.0718	3.3191	1.0834	2.4627	4.5416	2.1268	2.7444	3.5201	3.6906		1.7414	3.5201	2.4777	4.8330	4.6671	5.4223	3.0490	2.4651	2.4528	2.2159	3.3535	3.5980
H11	2.1131	2.5802	1.0955	2.8929	4.0757	2.1604	3.8915	2.4777	2.6780	1.7414		3.6906	2.6780	4.5972	4.4334	4.6827	2.5439	3.0588	2.4756	3.7230	4.4871	4.6888
H12	2.0718	2.4627	3.3191	1.0834	2.7444	4.5416	2.1268	3.5201	2.4777	3.5201	3.6906		1.7414	2.2159	3.3535	3.5980	4.8330	4.6671	5.4223	3.0490	2.4651	2.4528
H13	2.1131	2.8929	2.5802	1.0955	3.8915	4.0757	2.1604	3.6906	2.6780	2.4777	2.6780	1.7414		3.7230	4.4871	4.6888	4.5972	4.4334	4.6827	2.5439	3.0588	2.4756
H14	2.7912	2.1805	4.2044	2.9397	1.0852	4.9078	3.8695	3.0490	2.5439	4.8330	4.5972	2.2159	3.7230		1.7547	1.7529	4.7420	4.9629	5.9527	4.7420	3.6338	4.3924
H15	2.7404	2.1544	3.8795	3.5997	1.0850	4.0155	4.3623	2.4651	3.0588	4.6671	4.4334	3.3535	4.4871	1.7547		1.7638	3.6338	3.9383	5.0878	4.9629	3.9383	5.1825
H16	3.4174	2.1581	4.5237	4.0911	1.0870	4.9244	5.2514	2.4528	2.4756	5.4223	4.6827	3.5980	4.6888	1.7529	1.7638		4.3924	5.1825	5.9102	5.9527	5.0878	5.9102
H17	2.7912	2.9397	2.1805	4.2044	3.8695	1.0852	4.9078	2.2159	3.7230	3.0490	2.5439	4.8330	4.5972	4.7420	3.6338	4.3924		1.7547	1.7529	4.7420	4.9629	5.9527
H18	2.7404	3.5997	2.1544	3.8795	4.3623	1.0850	4.0155	3.3535	4.4871	2.4651	3.0588	4.6671	4.4334	4.9629	3.9383	5.1825	1.7547		1.7638	3.6338	3.9383	5.0878
H19	3.4174	4.0911	2.1581	4.5237	5.2514	1.0870	4.9244	3.5980	4.6888	2.4528	2.4756	5.4223	4.6827	5.9527	5.0878	5.9102	1.7529	1.7638		4.3924	5.1825	5.9102
H20	2.7912	4.2044	2.9397	2.1805	4.9079	3.8695	1.0852	4.8330	4.5972	2.2159	3.7230	3.0490	2.5439	4.7420	4.9629	5.9527	4.7420	3.6338	4.3924		1.7547	1.7529
H21	2.7404	3.8795	3.5997	2.1544	4.0155	4.3623	1.0850	4.6671	4.4334	3.3535	4.4871	2.4651	3.0588	3.6338	3.9383	5.0878	4.9629	3.9383	5.1825	1.7547		1.7638
H22	3.4174	4.5237	4.0911	2.1581	4.9244	5.2514	1.0870	5.4223	4.6827	3.5980	4.6888	2.4528	2.4756	4.3924	5.1825	5.9102	5.9527	5.0878	5.9102	1.7529	1.7638

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.007	N1	C2	H8	108.413
N1	C2	H9	110.992	N1	C3	C6	113.007
N1	C3	H10	108.413	N1	C3	H11	110.992
N1	C4	C7	113.007	N1	C4	H12	108.413
N1	C4	H13	110.992	C2	N1	C3	112.440
C2	N1	C4	112.440	C2	C5	H14	112.212
C2	C5	H15	110.122	C2	C5	H16	110.293
C3	N1	C4	112.440	C3	C6	H17	112.212
C3	C6	H18	110.122	C3	C6	H19	110.293
C4	C7	H20	112.212	C4	C7	H21	110.122
C4	C7	H22	110.293	C5	C2	H8	108.051
C5	C2	H9	109.974	C6	C3	H10	108.051
C6	C3	H11	109.974	C7	C4	H12	108.051
C7	C4	H13	109.974	H8	C2	H9	106.112
H10	C3	H11	106.112	H12	C4	H13	106.112
H14	C5	H15	107.906	H14	C5	H16	107.599
H15	C5	H16	108.592	H17	C6	H18	107.906
H17	C6	H19	107.599	H18	C6	H19	108.592
H20	C7	H21	107.906	H20	C7	H22	107.599
H21	C7	H22	108.592

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.487
2	C	-0.044
3	C	-0.044
4	C	-0.044
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	H	0.087
9	H	0.072
10	H	0.087
11	H	0.072
12	H	0.087
13	H	0.072
14	H	0.079
15	H	0.093
16	H	0.082
17	H	0.079
18	H	0.093
19	H	0.082
20	H	0.079
21	H	0.093
22	H	0.082

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	0.698	0.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.888	0.000	0.000
y	0.000	-46.888	0.000
z	0.000	0.000	-49.096

Traceless
	x	y	z
x	1.104	0.000	0.000
y	0.000	1.104	0.000
z	0.000	0.000	-2.208

Polar
3z²-r²	-4.416
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	11.521	0.000	0.000
y	0.000	11.521	0.000
z	0.000	0.000	10.009

<r²> (average value of r²) Å²

<r²>	286.290
(<r²>)^1/2	16.920

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)