CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-290.812637
Energy at 298.15K	-290.829583
HF Energy	-290.812637
Nuclear repulsion energy	338.998593

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3045	20.37
2	A	3063	3029	5.53
3	A	3004	2971	0.31
4	A	2978	2946	7.50
5	A	2810	2779	204.57
6	A	1421	1405	16.14
7	A	1384	1368	7.91
8	A	1378	1363	1.49
9	A	1350	1335	14.54
10	A	1310	1296	5.53
11	A	1251	1238	7.96
12	A	1122	1109	16.35
13	A	1059	1047	10.81
14	A	1032	1021	12.45
15	A	788	779	0.15
16	A	756	747	12.30
17	A	424	420	2.79
18	A	317	314	1.21
19	A	175	173	0.21
20	A	70	69	0.05
21	E	3078	3045	7.36
21	E	3078	3045	7.36
22	E	3064	3030	29.64
22	E	3064	3030	29.64
23	E	3005	2972	17.07
23	E	3005	2972	17.07
24	E	2979	2946	21.40
24	E	2979	2946	21.40
25	E	2799	2768	23.56
25	E	2799	2768	23.56
26	E	1410	1394	3.69
26	E	1410	1394	3.69
27	E	1397	1381	10.28
27	E	1397	1381	10.28
28	E	1382	1367	0.21
28	E	1382	1367	0.21
29	E	1350	1335	26.89
29	E	1350	1335	26.88
30	E	1309	1295	6.07
30	E	1309	1295	6.07
31	E	1266	1252	35.15
31	E	1266	1252	35.15
32	E	1203	1190	24.79
32	E	1203	1190	24.79
33	E	1098	1086	9.16
33	E	1098	1086	9.16
34	E	1060	1048	6.66
34	E	1060	1048	6.66
35	E	919	909	1.01
35	E	919	909	1.01
36	E	769	761	3.18
36	E	769	761	3.18
37	E	474	469	3.31
37	E	474	469	3.31
38	E	289	286	0.35
38	E	289	286	0.35
39	E	226	224	0.06
39	E	226	224	0.06
40	E	96	95	0.35
40	E	96	95	0.35

Unscaled Zero Point Vibrational Energy (zpe) 43556.8 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 43077.7 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/cc-pVDZ

A	B	C
0.07923	0.07923	0.04455

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.058
C2	0.364	1.326	-0.383
C3	0.966	-0.978	-0.383
C4	-1.330	-0.348	-0.383
C5	-0.351	2.423	0.365
C6	2.274	-0.907	0.365
C7	-1.923	-1.516	0.365
H8	1.458	1.442	-0.231
H9	0.196	1.433	-1.494
H10	0.520	-1.984	-0.231
H11	1.143	-0.887	-1.494
H12	-1.978	0.542	-0.231
H13	-1.339	-0.546	-1.494
H14	-1.450	2.395	0.205
H15	-0.169	2.326	1.455
H16	0.000	3.421	0.034
H17	2.799	0.058	0.205
H18	2.099	-1.017	1.455
H19	2.963	-1.710	0.034
H20	-1.349	-2.453	0.205
H21	-1.930	-1.309	1.455
H22	-2.963	-1.710	0.034

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		1.4440	1.4440	1.4440	2.4673	2.4673	2.4673	2.0709	2.1219	2.0709	2.1219	2.0709	2.1219	2.8033	2.7185	3.4210	2.8033	2.7185	3.4210	2.8033	2.7185	3.4210
C2	1.4440		2.3813	2.3813	1.5082	3.0324	3.7231	1.1111	1.1288	3.3168	2.5954	2.4740	2.7639	2.1858	2.1596	2.1669	2.8078	3.4464	4.0183	4.1904	3.9478	4.5231
C3	1.4440	2.3813		2.3813	3.7231	1.5082	3.0324	2.4740	2.7639	1.1111	1.1288	3.3168	2.5954	4.1904	3.9478	4.5231	2.1858	2.1596	2.1669	2.8078	3.4464	4.0183
C4	1.4440	2.3813	2.3813		3.0324	3.7231	1.5082	3.3168	2.5954	2.4740	2.7639	1.1111	1.1288	2.8078	3.4464	4.0183	4.1904	3.9478	4.5231	2.1858	2.1596	2.1669
C5	2.4673	1.5082	3.7231	3.0324		4.2403	4.2403	2.1428	2.1768	4.5312	4.0795	2.5571	3.6401	1.1105	1.1093	1.1088	3.9422	4.3613	5.3080	4.9794	4.1964	4.9004
C6	2.4673	3.0324	1.5082	3.7231	4.2403		4.2403	2.5571	3.6401	2.1428	2.1768	4.5312	4.0795	4.9794	4.1964	4.9004	1.1105	1.1093	1.1088	3.9422	4.3613	5.3080
C7	2.4673	3.7231	3.0324	1.5082	4.2403	4.2403		4.5312	4.0795	2.5571	3.6401	2.1428	2.1768	3.9422	4.3613	5.3080	4.9794	4.1964	4.9004	1.1105	1.1093	1.1088
H8	2.0709	1.1111	2.4740	3.3168	2.1428	2.5571	4.5312		1.7858	3.5519	2.6680	3.5519	3.6571	3.0910	2.5043	2.4725	1.9755	3.0491	3.5029	4.8209	4.6787	5.4361
H9	2.1219	1.1288	2.7639	2.5954	2.1768	3.6401	4.0795	1.7858		3.6571	2.5049	2.6680	2.5049	2.5543	3.1035	2.5153	3.3988	4.2801	4.4573	4.5141	4.5542	4.7112
H10	2.0709	3.3168	1.1111	2.4740	4.5312	2.1428	2.5571	3.5519	3.6571		1.7858	3.5519	2.6680	4.8209	4.6787	5.4361	3.0910	2.5043	2.4725	1.9755	3.0491	3.5029
H11	2.1219	2.5954	1.1288	2.7639	4.0795	2.1768	3.6401	2.6680	2.5049	1.7858		3.6571	2.5049	4.5141	4.5542	4.7112	2.5543	3.1035	2.5153	3.3988	4.2801	4.4573
H12	2.0709	2.4740	3.3168	1.1111	2.5571	4.5312	2.1428	3.5519	2.6680	3.5519	3.6571		1.7858	1.9755	3.0491	3.5029	4.8209	4.6787	5.4361	3.0910	2.5043	2.4725
H13	2.1219	2.7639	2.5954	1.1288	3.6401	4.0795	2.1768	3.6571	2.5049	2.6680	2.5049	1.7858		3.3988	4.2801	4.4573	4.5141	4.5542	4.7112	2.5543	3.1035	2.5153
H14	2.8033	2.1858	4.1904	2.8078	1.1105	4.9794	3.9422	3.0910	2.5543	4.8209	4.5141	1.9755	3.3988		1.7908	1.7843	4.8488	5.0787	6.0292	4.8488	3.9388	4.3786
H15	2.7185	2.1596	3.9478	3.4464	1.1093	4.1964	4.3613	2.5043	3.1035	4.6787	4.5542	3.0491	4.2801	1.7908		1.8021	3.9388	4.0394	5.3028	5.0787	4.0394	5.1106
H16	3.4210	2.1669	4.5231	4.0183	1.1088	4.9004	5.3080	2.4725	2.5153	5.4361	4.7112	3.5029	4.4573	1.7843	1.8021		4.3786	5.1106	5.9252	6.0292	5.3028	5.9252
H17	2.8033	2.8078	2.1858	4.1904	3.9422	1.1105	4.9794	1.9755	3.3988	3.0910	2.5543	4.8209	4.5141	4.8488	3.9388	4.3786		1.7908	1.7843	4.8488	5.0787	6.0292
H18	2.7185	3.4464	2.1596	3.9478	4.3613	1.1093	4.1964	3.0491	4.2801	2.5043	3.1035	4.6787	4.5542	5.0787	4.0394	5.1106	1.7908		1.8021	3.9388	4.0394	5.3028
H19	3.4210	4.0183	2.1669	4.5231	5.3080	1.1088	4.9004	3.5029	4.4573	2.4725	2.5153	5.4361	4.7112	6.0292	5.3028	5.9252	1.7843	1.8021		4.3786	5.1106	5.9252
H20	2.8033	4.1904	2.8078	2.1858	4.9794	3.9422	1.1105	4.8209	4.5141	1.9755	3.3988	3.0910	2.5543	4.8488	5.0787	6.0292	4.8488	3.9388	4.3786		1.7908	1.7843
H21	2.7185	3.9478	3.4464	2.1596	4.1964	4.3613	1.1093	4.6787	4.5542	3.0491	4.2801	2.5043	3.1035	3.9388	4.0394	5.3028	5.0787	4.0394	5.1106	1.7908		1.8021
H22	3.4210	4.5231	4.0183	2.1669	4.9004	5.3080	1.1088	5.4361	4.7112	3.5029	4.4573	2.4725	2.5153	4.3786	5.1106	5.9252	6.0292	5.3028	5.9252	1.7843	1.8021

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.372	N1	C2	H8	107.580
N1	C2	H9	110.526	N1	C3	C6	113.372
N1	C3	H10	107.580	N1	C3	H11	110.526
N1	C4	C7	113.372	N1	C4	H12	107.580
N1	C4	H13	110.526	C2	N1	C3	111.088
C2	N1	C4	111.088	C2	C5	H14	112.280
C2	C5	H15	110.260	C2	C5	H16	110.872
C3	N1	C4	111.088	C3	C6	H17	112.280
C3	C6	H18	110.260	C3	C6	H19	110.872
C4	C7	H20	112.280	C4	C7	H21	110.260
C4	C7	H22	110.872	C5	C2	H8	108.837
C5	C2	H9	110.447	C6	C3	H10	108.837
C6	C3	H11	110.447	C7	C4	H12	108.837
C7	C4	H13	110.447	H8	C2	H9	105.735
H10	C3	H11	105.735	H12	C4	H13	105.735
H14	C5	H15	107.566	H14	C5	H16	107.031
H15	C5	H16	108.679	H17	C6	H18	107.566
H17	C6	H19	107.031	H18	C6	H19	108.679
H20	C7	H21	107.566	H20	C7	H22	107.031
H21	C7	H22	108.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.164
2	C	-0.068
3	C	-0.068
4	C	-0.068
5	C	-0.148
6	C	-0.148
7	C	-0.148
8	H	0.046
9	H	0.022
10	H	0.046
11	H	0.022
12	H	0.046
13	H	0.022
14	H	0.068
15	H	0.071
16	H	0.064
17	H	0.068
18	H	0.071
19	H	0.064
20	H	0.068
21	H	0.071
22	H	0.064

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	-0.220	0.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.410	0.000	0.000
y	0.000	-46.410	0.000
z	0.000	0.000	-49.506

Traceless
	x	y	z
x	1.548	0.000	0.000
y	0.000	1.548	0.000
z	0.000	0.000	-3.096

Polar
3z²-r²	-6.192
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	12.885	0.000	0.000
y	0.000	12.885	0.000
z	0.000	0.000	10.880

<r²> (average value of r²) Å²

<r²>	283.775
(<r²>)^1/2	16.846

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: LSDA/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)