CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-290.372441
Energy at 298.15K	-290.390063
HF Energy	-290.372441
Nuclear repulsion energy	337.499137

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2948	71.83
2	A	3265	2934	10.83
3	A	3263	2932	9.60
4	A	3206	2881	6.76
5	A	3132	2814	211.17
6	A	1670	1501	5.03
7	A	1640	1473	0.05
8	A	1635	1469	2.28
9	A	1578	1418	13.13
10	A	1549	1392	0.35
11	A	1446	1300	5.10
12	A	1286	1155	11.64
13	A	1194	1073	4.59
14	A	1101	989	3.06
15	A	878	789	0.37
16	A	816	733	11.15
17	A	474	426	4.68
18	A	321	289	0.94
19	A	207	186	0.89
20	A	103	92	0.00
21	E	3289	2955	97.17
21	E	3289	2955	97.17
22	E	3271	2939	38.93
22	E	3271	2939	38.93
23	E	3252	2922	25.68
23	E	3252	2922	25.68
24	E	3206	2881	43.09
24	E	3206	2881	43.09
25	E	3121	2804	10.52
25	E	3121	2804	10.52
26	E	1665	1496	1.85
26	E	1665	1496	1.85
27	E	1646	1479	0.26
27	E	1646	1479	0.26
28	E	1635	1469	2.80
28	E	1635	1469	2.80
29	E	1575	1415	24.99
29	E	1575	1415	24.99
30	E	1538	1382	13.40
30	E	1538	1382	13.40
31	E	1462	1314	23.27
31	E	1462	1314	23.27
32	E	1363	1225	19.41
32	E	1363	1225	19.41
33	E	1205	1083	10.70
33	E	1205	1083	10.70
34	E	1182	1062	24.02
34	E	1182	1062	24.02
35	E	1001	900	1.30
35	E	1001	900	1.30
36	E	867	779	2.58
36	E	867	779	2.58
37	E	506	455	1.76
37	E	506	455	1.76
38	E	343	308	0.45
38	E	343	308	0.45
39	E	230	207	0.04
39	E	230	207	0.04
40	E	92	83	0.20
40	E	92	83	0.20

Unscaled Zero Point Vibrational Energy (zpe) 48469.8 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 43550.1 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*

A	B	C
0.07722	0.07722	0.04485

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

Geometric Data calculated at HF/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.059
C2	-0.317	1.362	0.466
C3	-1.022	-0.955	0.466
C4	1.338	-0.407	0.466
C5	0.283	2.412	-0.464
C6	-2.231	-0.961	-0.464
C7	1.948	-1.451	-0.464
H8	-1.393	1.481	0.455
H9	-0.001	1.549	1.497
H10	-0.586	-1.946	0.455
H11	-1.341	-0.776	1.497
H12	1.979	0.466	0.455
H13	1.342	-0.774	1.497
H14	1.367	2.371	-0.486
H15	-0.077	2.263	-1.476
H16	0.000	3.410	-0.141
H17	-2.737	-0.002	-0.486
H18	-1.921	-1.198	-1.476
H19	-2.953	-1.705	-0.141
H20	1.370	-2.369	-0.486
H21	1.998	-1.065	-1.476
H22	2.953	-1.705	-0.141

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		1.4569	1.4569	1.4569	2.4845	2.4845	2.4845	2.0711	2.1141	2.0711	2.1141	2.0711	2.1141	2.7906	2.7349	3.4160	2.7906	2.7349	3.4160	2.7906	2.7349	3.4160
C2	1.4569		2.4226	2.4226	1.5255	3.1508	3.7295	1.0827	1.0940	3.3198	2.5852	2.4641	2.8944	2.1814	2.1540	2.1592	2.9371	3.5917	4.0902	4.2045	3.8756	4.5244
C3	1.4569	2.4226		2.4226	3.7295	1.5255	3.1508	2.4641	2.8944	1.0827	1.0940	3.3198	2.5852	4.2045	3.8756	4.5244	2.1814	2.1540	2.1592	2.9371	3.5917	4.0902
C4	1.4569	2.4226	2.4226		3.1508	3.7295	1.5255	3.3198	2.5852	2.4641	2.8944	1.0827	1.0940	2.9371	3.5917	4.0902	4.2045	3.8756	4.5244	2.1814	2.1540	2.1592
C5	2.4845	1.5255	3.7295	3.1508		4.2070	4.2070	2.1265	2.1612	4.5387	4.0800	2.7402	3.8882	1.0847	1.0843	1.0864	3.8664	4.3490	5.2470	4.9036	4.0069	4.9182
C6	2.4845	3.1508	1.5255	3.7295	4.2070		4.2070	2.7402	3.8882	2.1265	2.1612	4.5387	4.0800	4.9036	4.0069	4.9182	1.0847	1.0843	1.0864	3.8664	4.3490	5.2470
C7	2.4845	3.7295	3.1508	1.5255	4.2070	4.2070		4.5387	4.0800	2.7402	3.8882	2.1265	2.1612	3.8664	4.3490	5.2470	4.9036	4.0069	4.9182	1.0847	1.0843	1.0864
H8	2.0711	1.0827	2.4641	3.3198	2.1265	2.7402	4.5387		1.7396	3.5208	2.4855	3.5208	3.6942	3.0488	2.4646	2.4533	2.2117	3.3439	3.5970	4.8313	4.6589	5.4215
H9	2.1141	1.0940	2.8944	2.5852	2.1612	3.8882	4.0800	1.7396		3.6942	2.6835	2.4855	2.6835	2.5455	3.0582	2.4788	3.7181	4.4800	4.6892	4.6009	4.4348	4.6906
H10	2.0711	3.3198	1.0827	2.4641	4.5387	2.1265	2.7402	3.5208	3.6942		1.7396	3.5208	2.4855	4.8313	4.6589	5.4215	3.0488	2.4646	2.4533	2.2117	3.3439	3.5970
H11	2.1141	2.5852	1.0940	2.8944	4.0800	2.1612	3.8882	2.4855	2.6835	1.7396		3.6942	2.6835	4.6009	4.4348	4.6906	2.5455	3.0582	2.4788	3.7181	4.4800	4.6892
H12	2.0711	2.4641	3.3198	1.0827	2.7402	4.5387	2.1265	3.5208	2.4855	3.5208	3.6942		1.7396	2.2117	3.3439	3.5970	4.8313	4.6589	5.4215	3.0488	2.4646	2.4533
H13	2.1141	2.8944	2.5852	1.0940	3.8882	4.0800	2.1612	3.6942	2.6835	2.4855	2.6835	1.7396		3.7181	4.4800	4.6892	4.6009	4.4348	4.6906	2.5455	3.0582	2.4788
H14	2.7906	2.1814	4.2045	2.9371	1.0847	4.9036	3.8664	3.0488	2.5455	4.8313	4.6009	2.2117	3.7181		1.7534	1.7512	4.7404	4.9523	5.9496	4.7404	3.6310	4.3878
H15	2.7349	2.1540	3.8756	3.5917	1.0843	4.0069	4.3490	2.4646	3.0582	4.6589	4.4348	3.3439	4.4800	1.7534		1.7624	3.6310	3.9210	5.0794	4.9523	3.9210	5.1677
H16	3.4160	2.1592	4.5244	4.0902	1.0864	4.9182	5.2470	2.4533	2.4788	5.4215	4.6906	3.5970	4.6892	1.7512	1.7624		4.3878	5.1677	5.9066	5.9496	5.0794	5.9066
H17	2.7906	2.9371	2.1814	4.2045	3.8664	1.0847	4.9036	2.2117	3.7181	3.0488	2.5455	4.8313	4.6009	4.7404	3.6310	4.3878		1.7534	1.7512	4.7404	4.9523	5.9496
H18	2.7349	3.5917	2.1540	3.8756	4.3490	1.0843	4.0069	3.3439	4.4800	2.4646	3.0582	4.6589	4.4348	4.9523	3.9210	5.1677	1.7534		1.7624	3.6310	3.9210	5.0794
H19	3.4160	4.0902	2.1592	4.5244	5.2470	1.0864	4.9182	3.5970	4.6892	2.4533	2.4788	5.4215	4.6906	5.9496	5.0794	5.9066	1.7512	1.7624		4.3878	5.1677	5.9066
H20	2.7906	4.2045	2.9371	2.1814	4.9036	3.8664	1.0847	4.8313	4.6009	2.2117	3.7181	3.0488	2.5455	4.7404	4.9523	5.9496	4.7404	3.6310	4.3878		1.7534	1.7512
H21	2.7349	3.8756	3.5917	2.1540	4.0069	4.3490	1.0843	4.6589	4.4348	3.3439	4.4800	2.4646	3.0582	3.6310	3.9210	5.0794	4.9523	3.9210	5.1677	1.7534		1.7624
H22	3.4160	4.5244	4.0902	2.1592	4.9182	5.2470	1.0864	5.4215	4.6906	3.5970	4.6892	2.4533	2.4788	4.3878	5.1677	5.9066	5.9496	5.0794	5.9066	1.7512	1.7624

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.801	N1	C2	H8	108.377
N1	C2	H9	111.146	N1	C3	C6	112.801
N1	C3	H10	108.377	N1	C3	H11	111.146
N1	C4	C7	112.801	N1	C4	H12	108.377
N1	C4	H13	111.146	C2	N1	C3	112.490
C2	N1	C4	112.490	C2	C5	H14	112.280
C2	C5	H15	110.097	C2	C5	H16	110.381
C3	N1	C4	112.490	C3	C6	H17	112.280
C3	C6	H18	110.097	C3	C6	H19	110.381
C4	C7	H20	112.280	C4	C7	H21	110.097
C4	C7	H22	110.381	C5	C2	H8	108.031
C5	C2	H9	110.094	C6	C3	H10	108.031
C6	C3	H11	110.094	C7	C4	H12	108.031
C7	C4	H13	110.094	H8	C2	H9	106.105
H10	C3	H11	106.105	H12	C4	H13	106.105
H14	C5	H15	107.873	H14	C5	H16	107.531
H15	C5	H16	108.557	H17	C6	H18	107.873
H17	C6	H19	107.531	H18	C6	H19	108.557
H20	C7	H21	107.873	H20	C7	H22	107.531
H21	C7	H22	108.557

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.567
2	C	-0.118
3	C	-0.118
4	C	-0.118
5	C	-0.470
6	C	-0.470
7	C	-0.470
8	H	0.163
9	H	0.136
10	H	0.163
11	H	0.136
12	H	0.163
13	H	0.136
14	H	0.157
15	H	0.170
16	H	0.153
17	H	0.157
18	H	0.170
19	H	0.153
20	H	0.157
21	H	0.170
22	H	0.153

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	0.723	0.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.729	0.000	0.000
y	0.000	-46.729	0.000
z	0.000	0.000	-48.792

Traceless
	x	y	z
x	1.031	0.000	0.000
y	0.000	1.031	0.000
z	0.000	0.000	-2.063

Polar
3z²-r²	-4.126
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	10.634	0.000	0.000
y	0.000	10.634	0.000
z	0.000	0.000	9.119

<r²> (average value of r²) Å²

<r²>	285.814
(<r²>)^1/2	16.906

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/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: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)