CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-292.003293
Energy at 298.15K	-292.020192
HF Energy	-292.003293
Nuclear repulsion energy	334.393612

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3046	44.09
2	A	3051	3033	0.21
3	A	3008	2991	0.17
4	A	2973	2956	10.86
5	A	2839	2822	217.15
6	A	1440	1432	10.05
7	A	1411	1402	3.16
8	A	1404	1396	1.71
9	A	1358	1350	15.37
10	A	1332	1324	0.64
11	A	1265	1257	3.61
12	A	1118	1112	9.97
13	A	1046	1040	0.16
14	A	1014	1008	11.01
15	A	786	782	0.05
16	A	734	729	12.39
17	A	426	424	3.17
18	A	295	293	1.14
19	A	186	185	0.26
20	A	87	87	0.04
21	E	3063	3045	11.63
21	E	3063	3045	11.63
22	E	3053	3035	54.65
22	E	3053	3035	54.64
23	E	3009	2991	20.57
23	E	3009	2991	20.57
24	E	2973	2956	29.19
24	E	2973	2956	29.19
25	E	2825	2809	24.80
25	E	2825	2809	24.80
26	E	1432	1423	2.77
26	E	1432	1423	2.77
27	E	1420	1412	3.02
27	E	1420	1412	3.02
28	E	1405	1397	0.94
28	E	1405	1397	0.94
29	E	1353	1346	21.77
29	E	1353	1346	21.77
30	E	1326	1319	1.78
30	E	1326	1319	1.78
31	E	1269	1262	30.42
31	E	1269	1262	30.42
32	E	1191	1184	24.92
32	E	1191	1184	24.92
33	E	1069	1063	19.18
33	E	1069	1063	19.18
34	E	1055	1049	9.50
34	E	1055	1049	9.50
35	E	909	904	1.28
35	E	909	904	1.28
36	E	775	770	3.63
36	E	775	770	3.63
37	E	464	461	2.33
37	E	464	461	2.33
38	E	299	297	0.28
38	E	299	297	0.28
39	E	211	210	0.06
39	E	211	210	0.06
40	E	90	89	0.20
40	E	90	89	0.20

Unscaled Zero Point Vibrational Energy (zpe) 43608.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 43355.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.07638	0.07638	0.04367

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	0.337	1.362	-0.434
C3	1.011	-0.973	-0.434
C4	-1.348	-0.389	-0.434
C5	-0.318	2.446	0.423
C6	2.278	-0.948	0.423
C7	-1.960	-1.499	0.423
H8	1.438	1.476	-0.361
H9	0.084	1.519	-1.518
H10	0.560	-1.983	-0.361
H11	1.274	-0.832	-1.518
H12	-1.997	0.507	-0.361
H13	-1.357	-0.687	-1.518
H14	-1.426	2.417	0.365
H15	-0.034	2.323	1.487
H16	0.000	3.454	0.086
H17	2.806	0.026	0.365
H18	2.028	-1.132	1.487
H19	2.991	-1.727	0.086
H20	-1.380	-2.443	0.365
H21	-1.994	-1.191	1.487
H22	-2.991	-1.727	0.086

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		1.4694	1.4694	1.4694	2.5027	2.5027	2.5027	2.0924	2.1503	2.0924	2.1503	2.0924	2.1503	2.8293	2.7572	3.4549	2.8293	2.7572	3.4549	2.8293	2.7572	3.4549
C2	1.4694		2.4307	2.4307	1.5294	3.1364	3.7675	1.1089	1.1243	3.3537	2.6205	2.4873	2.8714	2.2039	2.1796	2.1814	2.9187	3.5740	4.1059	4.2505	3.9553	4.5705
C3	1.4694	2.4307		2.4307	3.7675	1.5294	3.1364	2.4873	2.8714	1.1089	1.1243	3.3537	2.6205	4.2505	3.9553	4.5705	2.2039	2.1796	2.1814	2.9187	3.5740	4.1059
C4	1.4694	2.4307	2.4307		3.1364	3.7675	1.5294	3.3537	2.6205	2.4873	2.8714	1.1089	1.1243	2.9187	3.5740	4.1059	4.2505	3.9553	4.5705	2.2039	2.1796	2.1814
C5	2.5027	1.5294	3.7675	3.1364		4.2730	4.2730	2.1538	2.1886	4.5834	4.1291	2.6827	3.8295	1.1093	1.1084	1.1091	3.9522	4.4095	5.3370	5.0037	4.1438	4.9674
C6	2.5027	3.1364	1.5294	3.7675	4.2730		4.2730	2.6827	3.8295	2.1538	2.1886	4.5834	4.1291	5.0037	4.1438	4.9674	1.1093	1.1084	1.1091	3.9522	4.4095	5.3370
C7	2.5027	3.7675	3.1364	1.5294	4.2730	4.2730		4.5834	4.1291	2.6827	3.8295	2.1538	2.1886	3.9522	4.4095	5.3370	5.0037	4.1438	4.9674	1.1093	1.1084	1.1091
H8	2.0924	1.1089	2.4873	3.3537	2.1538	2.6827	4.5834		1.7814	3.5692	2.5873	3.5692	3.7188	3.0999	2.5096	2.4853	2.1219	3.2510	3.5882	4.8815	4.7233	5.4841
H9	2.1503	1.1243	2.8714	2.6205	2.1886	3.8295	4.1291	1.7814		3.7188	2.6347	2.5873	2.6347	2.5751	3.1132	2.5148	3.6310	4.4543	4.6434	4.6245	4.5489	4.7500
H10	2.0924	3.3537	1.1089	2.4873	4.5834	2.1538	2.6827	3.5692	3.7188		1.7814	3.5692	2.5873	4.8815	4.7233	5.4841	3.0999	2.5096	2.4853	2.1219	3.2510	3.5882
H11	2.1503	2.6205	1.1243	2.8714	4.1291	2.1886	3.8295	2.5873	2.6347	1.7814		3.7188	2.6347	4.6245	4.5489	4.7500	2.5751	3.1132	2.5148	3.6310	4.4543	4.6434
H12	2.0924	2.4873	3.3537	1.1089	2.6827	4.5834	2.1538	3.5692	2.5873	3.5692	3.7188		1.7814	2.1219	3.2510	3.5882	4.8815	4.7233	5.4841	3.0999	2.5096	2.4853
H13	2.1503	2.8714	2.6205	1.1243	3.8295	4.1291	2.1886	3.7188	2.6347	2.5873	2.6347	1.7814		3.6310	4.4543	4.6434	4.6245	4.5489	4.7500	2.5751	3.1132	2.5148
H14	2.8293	2.2039	4.2505	2.9187	1.1093	5.0037	3.9522	3.0999	2.5751	4.8815	4.6245	2.1219	3.6310		1.7901	1.7850	4.8599	5.0776	6.0627	4.8599	3.8205	4.4383
H15	2.7572	2.1796	3.9553	3.5740	1.1084	4.1438	4.4095	2.5096	3.1132	4.7233	4.5489	3.2510	4.4543	1.7901		1.8013	3.8205	4.0234	5.2454	5.0776	4.0234	5.2065
H16	3.4549	2.1814	4.5705	4.1059	1.1091	4.9674	5.3370	2.4853	2.5148	5.4841	4.7500	3.5882	4.6434	1.7850	1.8013		4.4383	5.2065	5.9823	6.0627	5.2454	5.9823
H17	2.8293	2.9187	2.2039	4.2505	3.9522	1.1093	5.0037	2.1219	3.6310	3.0999	2.5751	4.8815	4.6245	4.8599	3.8205	4.4383		1.7901	1.7850	4.8599	5.0776	6.0627
H18	2.7572	3.5740	2.1796	3.9553	4.4095	1.1084	4.1438	3.2510	4.4543	2.5096	3.1132	4.7233	4.5489	5.0776	4.0234	5.2065	1.7901		1.8013	3.8205	4.0234	5.2454
H19	3.4549	4.1059	2.1814	4.5705	5.3370	1.1091	4.9674	3.5882	4.6434	2.4853	2.5148	5.4841	4.7500	6.0627	5.2454	5.9823	1.7850	1.8013		4.4383	5.2065	5.9823
H20	2.8293	4.2505	2.9187	2.2039	5.0037	3.9522	1.1093	4.8815	4.6245	2.1219	3.6310	3.0999	2.5751	4.8599	5.0776	6.0627	4.8599	3.8205	4.4383		1.7901	1.7850
H21	2.7572	3.9553	3.5740	2.1796	4.1438	4.4095	1.1084	4.7233	4.5489	3.2510	4.4543	2.5096	3.1132	3.8205	4.0234	5.2454	5.0776	4.0234	5.2065	1.7901		1.8013
H22	3.4549	4.5705	4.1059	2.1814	4.9674	5.3370	1.1091	5.4841	4.7500	3.5882	4.6434	2.4853	2.5148	4.4383	5.2065	5.9823	6.0627	5.2454	5.9823	1.7850	1.8013

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.127	N1	C2	H8	107.669
N1	C2	H9	111.309	N1	C3	C6	113.127
N1	C3	H10	107.669	N1	C3	H11	111.309
N1	C4	C7	113.127	N1	C4	H12	107.669
N1	C4	H13	111.309	C2	N1	C3	111.598
C2	N1	C4	111.598	C2	C5	H14	112.300
C2	C5	H15	110.423	C2	C5	H16	110.525
C3	N1	C4	111.598	C3	C6	H17	112.300
C3	C6	H18	110.423	C3	C6	H19	110.525
C4	C7	H20	112.300	C4	C7	H21	110.423
C4	C7	H22	110.525	C5	C2	H8	108.387
C5	C2	H9	110.192	C6	C3	H10	108.387
C6	C3	H11	110.192	C7	C4	H12	108.387
C7	C4	H13	110.192	H8	C2	H9	105.817
H10	C3	H11	105.817	H12	C4	H13	105.817
H14	C5	H15	107.645	H14	C5	H16	107.157
H15	C5	H16	108.644	H17	C6	H18	107.645
H17	C6	H19	107.157	H18	C6	H19	108.644
H20	C7	H21	107.645	H20	C7	H22	107.157
H21	C7	H22	108.644

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.247
2	C	0.015
3	C	0.015
4	C	0.015
5	C	-0.045
6	C	-0.045
7	C	-0.045
8	H	0.019
9	H	-0.002
10	H	0.019
11	H	-0.002
12	H	0.019
13	H	-0.002
14	H	0.032
15	H	0.036
16	H	0.026
17	H	0.032
18	H	0.036
19	H	0.026
20	H	0.032
21	H	0.036
22	H	0.026

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	-0.362	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.569	0.000	0.000
y	0.000	-46.569	0.000
z	0.000	0.000	-49.172

Traceless
	x	y	z
x	1.301	0.000	0.000
y	0.000	1.301	0.000
z	0.000	0.000	-2.603

Polar
3z²-r²	-5.206
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	12.873	0.000	0.000
y	0.000	12.873	0.000
z	0.000	0.000	10.829

<r²> (average value of r²) Å²

<r²>	290.879
(<r²>)^1/2	17.055

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)