CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-290.410209
Energy at 298.15K	-290.427816
HF Energy	-290.410209
Nuclear repulsion energy	337.491740

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	2939	65.83
2	A	3232	2927	17.87
3	A	3224	2919	0.16
4	A	3170	2870	8.63
5	A	3094	2802	193.33
6	A	1642	1487	7.08
7	A	1612	1460	0.00
8	A	1606	1454	1.71
9	A	1555	1408	13.35
10	A	1525	1381	0.01
11	A	1431	1296	4.80
12	A	1273	1153	11.32
13	A	1180	1068	4.67
14	A	1091	988	2.92
15	A	867	785	0.23
16	A	808	732	9.15
17	A	471	427	3.91
18	A	318	288	0.83
19	A	204	185	0.76
20	A	102	93	0.00
21	E	3253	2945	88.66
21	E	3253	2945	88.66
22	E	3237	2931	42.11
22	E	3237	2931	42.11
23	E	3215	2912	20.21
23	E	3215	2912	20.21
24	E	3170	2870	36.82
24	E	3170	2870	36.82
25	E	3083	2791	10.76
25	E	3083	2791	10.76
26	E	1637	1482	2.35
26	E	1637	1482	2.35
27	E	1617	1465	0.42
27	E	1617	1465	0.42
28	E	1606	1454	2.24
28	E	1606	1454	2.24
29	E	1550	1404	27.53
29	E	1550	1404	27.53
30	E	1515	1372	8.09
30	E	1515	1372	8.09
31	E	1446	1310	22.56
31	E	1446	1310	22.56
32	E	1352	1224	19.58
32	E	1352	1224	19.58
33	E	1192	1080	13.78
33	E	1192	1080	13.78
34	E	1170	1059	19.98
34	E	1170	1059	19.98
35	E	990	897	0.98
35	E	990	897	0.98
36	E	857	776	2.88
36	E	857	776	2.88
37	E	502	455	1.62
37	E	502	455	1.62
38	E	341	309	0.44
38	E	341	309	0.44
39	E	228	206	0.03
39	E	228	206	0.03
40	E	91	82	0.16
40	E	91	82	0.16

Unscaled Zero Point Vibrational Energy (zpe) 47878.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 43353.6 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 HF/6-31G(2df,p)

A	B	C
0.07719	0.07719	0.04483

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.060
C2	-0.314	1.362	0.466
C3	-1.022	-0.953	0.466
C4	1.336	-0.409	0.466
C5	0.283	2.413	-0.464
C6	-2.231	-0.962	-0.464
C7	1.949	-1.452	-0.464
H8	-1.391	1.481	0.460
H9	0.006	1.550	1.496
H10	-0.587	-1.945	0.460
H11	-1.345	-0.770	1.496
H12	1.978	0.464	0.460
H13	1.340	-0.780	1.496
H14	1.367	2.372	-0.490
H15	-0.080	2.267	-1.476
H16	0.000	3.410	-0.136
H17	-2.738	-0.002	-0.490
H18	-1.923	-1.202	-1.476
H19	-2.953	-1.705	-0.136
H20	1.371	-2.370	-0.490
H21	2.003	-1.064	-1.476
H22	2.953	-1.705	-0.136

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		1.4553	1.4553	1.4553	2.4858	2.4858	2.4858	2.0711	2.1135	2.0711	2.1135	2.0711	2.1135	2.7924	2.7392	3.4157	2.7924	2.7392	3.4157	2.7924	2.7392	3.4157
C2	1.4553		2.4205	2.4205	1.5254	3.1531	3.7281	1.0838	1.0951	3.3184	2.5828	2.4617	2.8954	2.1813	2.1553	2.1579	2.9410	3.5967	4.0908	4.2042	3.8760	4.5212
C3	1.4553	2.4205		2.4205	3.7281	1.5254	3.1531	2.4617	2.8954	1.0838	1.0951	3.3184	2.5828	4.2042	3.8760	4.5212	2.1813	2.1553	2.1579	2.9410	3.5967	4.0908
C4	1.4553	2.4205	2.4205		3.1531	3.7281	1.5254	3.3184	2.5828	2.4617	2.8954	1.0838	1.0951	2.9410	3.5967	4.0908	4.2042	3.8760	4.5212	2.1813	2.1553	2.1579
C5	2.4858	1.5254	3.7281	3.1531		4.2088	4.2088	2.1270	2.1600	4.5398	4.0780	2.7441	3.8936	1.0852	1.0850	1.0867	3.8679	4.3547	5.2480	4.9055	4.0095	4.9195
C6	2.4858	3.1531	1.5254	3.7281	4.2088		4.2088	2.7441	3.8936	2.1270	2.1600	4.5398	4.0780	4.9055	4.0095	4.9195	1.0852	1.0850	1.0867	3.8679	4.3547	5.2480
C7	2.4858	3.7281	3.1531	1.5254	4.2088	4.2088		4.5398	4.0780	2.7441	3.8936	2.1270	2.1600	3.8679	4.3547	5.2480	4.9055	4.0095	4.9195	1.0852	1.0850	1.0867
H8	2.0711	1.0838	2.4617	3.3184	2.1270	2.7441	4.5398		1.7405	3.5196	2.4789	3.5196	3.6938	3.0496	2.4667	2.4515	2.2174	3.3518	3.5986	4.8333	4.6633	5.4204
H9	2.1135	1.0951	2.8954	2.5828	2.1600	3.8936	4.0780	1.7405		3.6938	2.6851	2.4789	2.6851	2.5438	3.0588	2.4747	3.7257	4.4870	4.6923	4.6015	4.4338	4.6850
H10	2.0711	3.3184	1.0838	2.4617	4.5398	2.1270	2.7441	3.5196	3.6938		1.7405	3.5196	2.4789	4.8333	4.6633	5.4204	3.0496	2.4667	2.4515	2.2174	3.3518	3.5986
H11	2.1135	2.5828	1.0951	2.8954	4.0780	2.1600	3.8936	2.4789	2.6851	1.7405		3.6938	2.6851	4.6015	4.4338	4.6850	2.5438	3.0588	2.4747	3.7257	4.4870	4.6923
H12	2.0711	2.4617	3.3184	1.0838	2.7441	4.5398	2.1270	3.5196	2.4789	3.5196	3.6938		1.7405	2.2174	3.3518	3.5986	4.8333	4.6633	5.4204	3.0496	2.4667	2.4515
H13	2.1135	2.8954	2.5828	1.0951	3.8936	4.0780	2.1600	3.6938	2.6851	2.4789	2.6851	1.7405		3.7257	4.4870	4.6923	4.6015	4.4338	4.6850	2.5438	3.0588	2.4747
H14	2.7924	2.1813	4.2042	2.9410	1.0852	4.9055	3.8679	3.0496	2.5438	4.8333	4.6015	2.2174	3.7257		1.7544	1.7522	4.7420	4.9572	5.9508	4.7420	3.6314	4.3892
H15	2.7392	2.1553	3.8760	3.5967	1.0850	4.0095	4.3547	2.4667	3.0588	4.6633	4.4338	3.3518	4.4870	1.7544		1.7635	3.6314	3.9281	5.0819	4.9572	3.9281	5.1738
H16	3.4157	2.1579	4.5212	4.0908	1.0867	4.9195	5.2480	2.4515	2.4747	5.4204	4.6850	3.5986	4.6923	1.7522	1.7635		4.3892	5.1738	5.9065	5.9508	5.0819	5.9065
H17	2.7924	2.9410	2.1813	4.2042	3.8679	1.0852	4.9055	2.2174	3.7257	3.0496	2.5438	4.8333	4.6015	4.7420	3.6314	4.3892		1.7544	1.7522	4.7420	4.9572	5.9508
H18	2.7392	3.5967	2.1553	3.8760	4.3547	1.0850	4.0095	3.3518	4.4870	2.4667	3.0588	4.6633	4.4338	4.9572	3.9281	5.1738	1.7544		1.7635	3.6314	3.9281	5.0819
H19	3.4157	4.0908	2.1579	4.5212	5.2480	1.0867	4.9195	3.5986	4.6923	2.4515	2.4747	5.4204	4.6850	5.9508	5.0819	5.9065	1.7522	1.7635		4.3892	5.1738	5.9065
H20	2.7924	4.2042	2.9410	2.1813	4.9055	3.8679	1.0852	4.8333	4.6015	2.2174	3.7257	3.0496	2.5438	4.7420	4.9572	5.9508	4.7420	3.6314	4.3892		1.7544	1.7522
H21	2.7392	3.8760	3.5967	2.1553	4.0095	4.3547	1.0850	4.6633	4.4338	3.3518	4.4870	2.4667	3.0588	3.6314	3.9281	5.0819	4.9572	3.9281	5.1738	1.7544		1.7635
H22	3.4157	4.5212	4.0908	2.1579	4.9195	5.2480	1.0867	5.4204	4.6850	3.5986	4.6923	2.4515	2.4747	4.3892	5.1738	5.9065	5.9508	5.0819	5.9065	1.7522	1.7635

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.997	N1	C2	H8	108.424
N1	C2	H9	111.140	N1	C3	C6	112.997
N1	C3	H10	108.424	N1	C3	H11	111.140
N1	C4	C7	112.997	N1	C4	H12	108.424
N1	C4	H13	111.140	C2	N1	C3	112.534
C2	N1	C4	112.534	C2	C5	H14	112.246
C2	C5	H15	110.164	C2	C5	H16	110.270
C3	N1	C4	112.534	C3	C6	H17	112.246
C3	C6	H18	110.164	C3	C6	H19	110.270
C4	C7	H20	112.246	C4	C7	H21	110.164
C4	C7	H22	110.270	C5	C2	H8	108.015
C5	C2	H9	109.934	C6	C3	H10	108.015
C6	C3	H11	109.934	C7	C4	H12	108.015
C7	C4	H13	109.934	H8	C2	H9	106.028
H10	C3	H11	106.028	H12	C4	H13	106.028
H14	C5	H15	107.881	H14	C5	H16	107.566
H15	C5	H16	108.595	H17	C6	H18	107.881
H17	C6	H19	107.566	H18	C6	H19	108.595
H20	C7	H21	107.881	H20	C7	H22	107.566
H21	C7	H22	108.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.332
2	C	-0.107
3	C	-0.107
4	C	-0.107
5	C	-0.401
6	C	-0.401
7	C	-0.401
8	H	0.124
9	H	0.100
10	H	0.124
11	H	0.100
12	H	0.124
13	H	0.100
14	H	0.130
15	H	0.139
16	H	0.126
17	H	0.130
18	H	0.139
19	H	0.126
20	H	0.130
21	H	0.139
22	H	0.126

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	0.636	0.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.514	0.000	0.000
y	0.000	-46.514	0.000
z	0.000	0.000	-48.337

Traceless
	x	y	z
x	0.911	0.000	0.000
y	0.000	0.911	0.000
z	0.000	0.000	-1.823

Polar
3z²-r²	-3.645
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	11.078	0.000	0.000
y	0.000	11.078	0.000
z	0.000	0.000	9.438

<r²> (average value of r²) Å²

<r²>	285.744
(<r²>)^1/2	16.904

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)