CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-290.668792
Energy at 298.15K	-290.686179
HF Energy	-290.668792
Nuclear repulsion energy	335.118881

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3035	17.80
2	A	3151	3021	12.56
3	A	3103	2975	6.45
4	A	3083	2955	1.43
5	A	3011	2887	134.34
6	A	1589	1523	9.91
7	A	1567	1503	8.76
8	A	1558	1494	2.70
9	A	1462	1402	9.62
10	A	1445	1385	11.23
11	A	1355	1299	2.97
12	A	1205	1155	12.64
13	A	1118	1072	5.42
14	A	1030	988	3.57
15	A	860	825	1.90
16	A	742	712	11.86
17	A	420	403	4.67
18	A	339	325	2.24
19	A	205	196	1.13
20	A	68	65	0.01
21	E	3165	3034	14.25
21	E	3165	3034	14.47
22	E	3155	3025	30.67
22	E	3155	3025	30.79
23	E	3102	2974	18.70
23	E	3102	2974	18.99
24	E	3081	2954	7.72
24	E	3081	2954	7.67
25	E	3005	2881	12.21
25	E	3005	2881	12.18
26	E	1580	1515	7.40
26	E	1580	1515	7.48
27	E	1570	1505	5.77
27	E	1570	1505	5.78
28	E	1562	1498	0.86
28	E	1562	1498	0.85
29	E	1461	1400	13.18
29	E	1461	1400	13.20
30	E	1427	1368	5.57
30	E	1427	1368	5.53
31	E	1357	1301	22.23
31	E	1357	1301	22.22
32	E	1259	1207	23.97
32	E	1259	1207	23.73
33	E	1142	1095	12.76
33	E	1142	1095	12.64
34	E	1105	1059	16.84
34	E	1105	1059	16.75
35	E	953	914	0.65
35	E	953	914	0.67
36	E	843	809	2.79
36	E	843	809	2.80
37	E	491	471	3.98
37	E	491	470	3.97
38	E	295	282	0.80
38	E	295	282	0.81
39	E	254	243	0.25
39	E	254	243	0.23
40	E	109	105	0.67
40	E	109	104	0.67

Unscaled Zero Point Vibrational Energy (zpe) 46153.6 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 44247.5 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 M06-2X/3-21G

A	B	C
0.07733	0.07733	0.04307

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.071
C2	1.020	0.981	-0.376
C3	0.339	-1.374	-0.376
C4	-1.359	0.393	-0.376
C5	0.873	2.330	0.348
C6	1.581	-1.921	0.348
C7	-2.455	-0.409	0.348
H8	2.000	0.566	-0.130
H9	0.986	1.125	-1.472
H10	-0.510	-2.015	-0.130
H11	0.481	-1.416	-1.472
H12	-1.490	1.450	-0.130
H13	-1.467	0.291	-1.472
H14	0.000	2.890	0.003
H15	0.768	2.140	1.420
H16	1.759	2.950	0.178
H17	2.503	-1.445	0.003
H18	1.469	-1.735	1.420
H19	1.675	-2.998	0.178
H20	-2.503	-1.445	0.003
H21	-2.237	-0.405	1.420
H22	-3.434	0.048	0.178

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		1.4835	1.4835	1.4835	2.5039	2.5039	2.5039	2.0885	2.1490	2.0885	2.1490	2.0885	2.1490	2.8906	2.6433	3.4361	2.8906	2.6433	3.4361	2.8906	2.6433	3.4361
C2	1.4835		2.4505	2.4505	1.5385	3.0432	3.8114	1.0928	1.1067	3.3730	2.6903	2.5651	2.8041	2.1973	2.1516	2.1749	2.8680	3.2861	4.0703	4.2935	3.9684	4.5839
C3	1.4835	2.4505		2.4505	3.8114	1.5385	3.0432	2.5651	2.8041	1.0928	1.1067	3.3730	2.6903	4.2935	3.9684	4.5839	2.1973	2.1516	2.1749	2.8680	3.2861	4.0703
C4	1.4835	2.4505	2.4505		3.0432	3.8114	1.5385	3.3730	2.6903	2.5651	2.8041	1.0928	1.1067	2.8680	3.2861	4.0703	4.2935	3.9684	4.5839	2.1973	2.1516	2.1749
C5	2.5039	1.5385	3.8114	3.0432		4.3102	4.3102	2.1478	2.1863	4.5855	4.1837	2.5670	3.5985	1.0931	1.0932	1.0943	4.1263	4.2460	5.3912	5.0762	4.2780	4.8774
C6	2.5039	3.0432	1.5385	3.8114	4.3102		4.3102	2.5670	3.5985	2.1478	2.1863	4.5855	4.1837	5.0762	4.2780	4.8774	1.0931	1.0932	1.0943	4.1263	4.2460	5.3912
C7	2.5039	3.8114	3.0432	1.5385	4.3102	4.3102		4.5855	4.1837	2.5670	3.5985	2.1478	2.1863	4.1263	4.2460	5.3912	5.0762	4.2780	4.8774	1.0931	1.0932	1.0943
H8	2.0885	1.0928	2.5651	3.3730	2.1478	2.5670	4.5855		1.7733	3.6007	2.8351	3.6007	3.7285	3.0693	2.5292	2.4159	2.0766	2.8241	3.5920	4.9333	4.6150	5.4678
H9	2.1490	1.1067	2.8041	2.6903	2.1863	3.5985	4.1837	1.7733		3.7285	2.5907	2.8351	2.5907	2.5025	3.0724	2.5789	3.3289	4.0957	4.4943	4.5770	4.5923	4.8391
H10	2.0885	3.3730	1.0928	2.5651	4.5855	2.1478	2.5670	3.6007	3.7285		1.7733	3.6007	2.8351	4.9333	4.6150	5.4678	3.0693	2.5292	2.4159	2.0766	2.8241	3.5920
H11	2.1490	2.6903	1.1067	2.8041	4.1837	2.1863	3.5985	2.8351	2.5907	1.7733		3.7285	2.5907	4.5770	4.5923	4.8391	2.5025	3.0724	2.5789	3.3289	4.0957	4.4943
H12	2.0885	2.5651	3.3730	1.0928	2.5670	4.5855	2.1478	3.6007	2.8351	3.6007	3.7285		1.7733	2.0766	2.8241	3.5920	4.9333	4.6150	5.4678	3.0693	2.5292	2.4159
H13	2.1490	2.8041	2.6903	1.1067	3.5985	4.1837	2.1863	3.7285	2.5907	2.8351	2.5907	1.7733		3.3289	4.0957	4.4943	4.5770	4.5923	4.8391	2.5025	3.0724	2.5789
H14	2.8906	2.1973	4.2935	2.8680	1.0931	5.0762	4.1263	3.0693	2.5025	4.9333	4.5770	2.0766	3.3289		1.7775	1.7687	5.0053	5.0550	6.1242	5.0053	4.2267	4.4606
H15	2.6433	2.1516	3.9684	3.2861	1.0932	4.2780	4.2460	2.5292	3.0724	4.6150	4.5923	2.8241	4.0957	1.7775		1.7834	4.2267	3.9375	5.3631	5.0550	3.9375	4.8552
H16	3.4361	2.1749	4.5839	4.0703	1.0943	4.8774	5.3912	2.4159	2.5789	5.4678	4.8391	3.5920	4.4943	1.7687	1.7834		4.4606	4.8552	5.9487	6.1242	5.3631	5.9487
H17	2.8906	2.8680	2.1973	4.2935	4.1263	1.0931	5.0762	2.0766	3.3289	3.0693	2.5025	4.9333	4.5770	5.0053	4.2267	4.4606		1.7775	1.7687	5.0053	5.0550	6.1242
H18	2.6433	3.2861	2.1516	3.9684	4.2460	1.0932	4.2780	2.8241	4.0957	2.5292	3.0724	4.6150	4.5923	5.0550	3.9375	4.8552	1.7775		1.7834	4.2267	3.9375	5.3631
H19	3.4361	4.0703	2.1749	4.5839	5.3912	1.0943	4.8774	3.5920	4.4943	2.4159	2.5789	5.4678	4.8391	6.1242	5.3631	5.9487	1.7687	1.7834		4.4606	4.8552	5.9487
H20	2.8906	4.2935	2.8680	2.1973	5.0762	4.1263	1.0931	4.9333	4.5770	2.0766	3.3289	3.0693	2.5025	5.0053	5.0550	6.1242	5.0053	4.2267	4.4606		1.7775	1.7687
H21	2.6433	3.9684	3.2861	2.1516	4.2780	4.2460	1.0932	4.6150	4.5923	2.8241	4.0957	2.5292	3.0724	4.2267	3.9375	5.3631	5.0550	3.9375	4.8552	1.7775		1.7834
H22	3.4361	4.5839	4.0703	2.1749	4.8774	5.3912	1.0943	5.4678	4.8391	3.5920	4.4943	2.4159	2.5789	4.4606	4.8552	5.9487	6.1242	5.3631	5.9487	1.7687	1.7834

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.892	N1	C2	H8	107.348
N1	C2	H9	111.294	N1	C3	C6	111.892
N1	C3	H10	107.348	N1	C3	H11	111.295
N1	C4	C7	111.892	N1	C4	H12	107.348
N1	C4	H13	111.295	C2	N1	C3	111.361
C2	N1	C4	111.361	C2	C5	H14	112.116
C2	C5	H15	108.499	C2	C5	H16	110.255
C3	N1	C4	111.361	C3	C6	H17	112.116
C3	C6	H18	108.499	C3	C6	H19	110.255
C4	C7	H20	112.116	C4	C7	H21	108.499
C4	C7	H22	110.255	C5	C2	H8	108.227
C5	C2	H9	110.424	C6	C3	H10	108.227
C6	C3	H11	110.424	C7	C4	H12	108.227
C7	C4	H13	110.424	H8	C2	H9	107.456
H10	C3	H11	107.456	H12	C4	H13	107.456
H14	C5	H15	108.780	H14	C5	H16	107.917
H15	C5	H16	109.229	H17	C6	H18	108.780
H17	C6	H19	107.917	H18	C6	H19	109.229
H20	C7	H21	108.780	H20	C7	H22	107.917
H21	C7	H22	109.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.521
2	C	-0.226
3	C	-0.226
4	C	-0.226
5	C	-0.579
6	C	-0.579
7	C	-0.579
8	H	0.212
9	H	0.168
10	H	0.212
11	H	0.168
12	H	0.212
13	H	0.168
14	H	0.193
15	H	0.213
16	H	0.193
17	H	0.193
18	H	0.213
19	H	0.193
20	H	0.193
21	H	0.213
22	H	0.193

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	-0.650	0.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.820	0.000	0.000
y	0.000	-45.820	0.000
z	0.000	0.000	-48.822

Traceless
	x	y	z
x	1.501	0.000	0.000
y	0.000	1.501	0.000
z	0.000	0.000	-3.002

Polar
3z²-r²	-6.004
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	10.692	-0.006	0.001
y	-0.006	10.689	-0.001
z	0.001	-0.001	8.703

<r²> (average value of r²) Å²

<r²>	289.813
(<r²>)^1/2	17.024

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: M06-2X/3-21G

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: M06-2X/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)