CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-290.394639
Energy at 298.15K	-290.412319
HF Energy	-290.394639
Nuclear repulsion energy	336.971532

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	2961	62.53
2	A	3248	2949	19.14
3	A	3241	2943	0.36
4	A	3179	2886	8.71
5	A	3102	2817	223.36
6	A	1624	1474	8.61
7	A	1592	1445	0.14
8	A	1585	1439	3.14
9	A	1547	1404	12.77
10	A	1508	1369	0.10
11	A	1425	1294	5.94
12	A	1264	1148	12.51
13	A	1174	1066	4.02
14	A	1102	1001	4.09
15	A	870	790	0.39
16	A	813	738	11.29
17	A	475	431	4.36
18	A	320	290	0.84
19	A	211	192	0.67
20	A	107	97	0.00
21	E	3268	2968	89.44
21	E	3268	2968	89.44
22	E	3252	2953	42.64
22	E	3252	2953	42.64
23	E	3232	2935	20.13
23	E	3232	2935	20.13
24	E	3179	2886	42.00
24	E	3179	2886	42.00
25	E	3090	2806	10.75
25	E	3090	2806	10.75
26	E	1617	1469	3.19
26	E	1617	1469	3.19
27	E	1599	1451	0.50
27	E	1599	1451	0.50
28	E	1586	1440	3.15
28	E	1586	1440	3.15
29	E	1542	1400	34.05
29	E	1542	1400	34.05
30	E	1502	1364	6.69
30	E	1502	1364	6.69
31	E	1438	1306	25.73
31	E	1438	1306	25.73
32	E	1348	1224	20.79
32	E	1348	1224	20.79
33	E	1189	1079	16.88
33	E	1189	1079	16.88
34	E	1173	1065	14.02
34	E	1173	1065	14.02
35	E	997	905	1.32
35	E	997	905	1.32
36	E	858	779	3.01
36	E	858	779	3.01
37	E	505	458	1.65
37	E	505	458	1.65
38	E	344	312	0.48
38	E	344	312	0.48
39	E	232	211	0.06
39	E	232	211	0.06
40	E	93	85	0.15
40	E	93	85	0.15

Unscaled Zero Point Vibrational Energy (zpe) 47866.1 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 43462.4 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/cc-pVDZ

A	B	C
0.07705	0.07705	0.04476

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.057
C2	-0.311	1.363	0.466
C3	-1.025	-0.951	0.466
C4	1.336	-0.412	0.466
C5	0.284	2.414	-0.464
C6	-2.233	-0.961	-0.464
C7	1.949	-1.453	-0.464
H8	-1.394	1.484	0.463
H9	0.012	1.550	1.502
H10	-0.588	-1.949	0.463
H11	-1.349	-0.764	1.502
H12	1.982	0.465	0.463
H13	1.337	-0.786	1.502
H14	1.374	2.374	-0.490
H15	-0.081	2.266	-1.482
H16	0.000	3.417	-0.135
H17	-2.743	0.003	-0.490
H18	-1.922	-1.203	-1.482
H19	-2.960	-1.709	-0.135
H20	1.368	-2.377	-0.490
H21	2.003	-1.063	-1.482
H22	2.960	-1.709	-0.135

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		1.4571	1.4571	1.4571	2.4862	2.4862	2.4862	2.0763	2.1198	2.0763	2.1198	2.0763	2.1198	2.7968	2.7404	3.4227	2.7968	2.7404	3.4227	2.7969	2.7404	3.4227
C2	1.4571		2.4222	2.4222	1.5241	3.1565	3.7289	1.0898	1.1017	3.3244	2.5845	2.4629	2.8997	2.1852	2.1591	2.1623	2.9459	3.6025	4.1005	4.2102	3.8777	4.5271
C3	1.4571	2.4222		2.4222	3.7289	1.5241	3.1565	2.4629	2.8997	1.0898	1.1017	3.3244	2.5845	4.2102	3.8777	4.5271	2.1852	2.1591	2.1623	2.9459	3.6025	4.1005
C4	1.4571	2.4222	2.4222		3.1565	3.7289	1.5241	3.3244	2.5845	2.4629	2.8997	1.0898	1.1017	2.9459	3.6025	4.1005	4.2102	3.8777	4.5271	2.1852	2.1591	2.1623
C5	2.4862	1.5241	3.7289	3.1565		4.2108	4.2108	2.1306	2.1648	4.5456	4.0789	2.7465	3.9009	1.0916	1.0915	1.0931	3.8697	4.3579	5.2563	4.9128	4.0106	4.9263
C6	2.4862	3.1565	1.5241	3.7289	4.2108		4.2108	2.7465	3.9009	2.1306	2.1648	4.5456	4.0789	4.9128	4.0106	4.9263	1.0916	1.0915	1.0931	3.8697	4.3579	5.2563
C7	2.4862	3.7289	3.1565	1.5241	4.2108	4.2108		4.5456	4.0789	2.7465	3.9009	2.1306	2.1648	3.8697	4.3579	5.2563	4.9128	4.0106	4.9263	1.0916	1.0915	1.0931
H8	2.0763	1.0898	2.4629	3.3244	2.1306	2.7465	4.5456		1.7501	3.5267	2.4777	3.5267	3.6999	3.0600	2.4734	2.4571	2.2182	3.3591	3.6059	4.8424	4.6702	5.4318
H9	2.1198	1.1017	2.8997	2.5845	2.1648	3.9009	4.0789	1.7501		3.6999	2.6855	2.4777	2.6855	2.5502	3.0703	2.4830	3.7356	4.4979	4.7046	4.6081	4.4383	4.6890
H10	2.0763	3.3244	1.0898	2.4629	4.5456	2.1306	2.7465	3.5267	3.6999		1.7501	3.5267	2.4777	4.8424	4.6702	5.4318	3.0600	2.4734	2.4571	2.2182	3.3591	3.6059
H11	2.1198	2.5845	1.1017	2.8997	4.0789	2.1648	3.9009	2.4777	2.6855	1.7501		3.6999	2.6855	4.6081	4.4383	4.6890	2.5502	3.0703	2.4830	3.7356	4.4979	4.7046
H12	2.0763	2.4629	3.3244	1.0898	2.7465	4.5456	2.1306	3.5267	2.4777	3.5267	3.6999		1.7501	2.2182	3.3591	3.6059	4.8424	4.6702	5.4318	3.0600	2.4734	2.4571
H13	2.1198	2.8997	2.5845	1.1017	3.9009	4.0789	2.1648	3.6999	2.6855	2.4777	2.6855	1.7501		3.7356	4.4979	4.7046	4.6081	4.4383	4.6890	2.5502	3.0703	2.4830
H14	2.7968	2.1852	4.2102	2.9459	1.0916	4.9128	3.8697	3.0600	2.5502	4.8424	4.6081	2.2182	3.7356		1.7644	1.7621	4.7507	4.9644	5.9645	4.7507	3.6316	4.3937
H15	2.7404	2.1591	3.8777	3.6025	1.0915	4.0106	4.3579	2.4734	3.0703	4.6702	4.4383	3.3591	4.4979	1.7644		1.7740	3.6316	3.9278	5.0894	4.9644	3.9278	5.1828
H16	3.4227	2.1623	4.5271	4.1005	1.0931	4.9263	5.2563	2.4571	2.4830	5.4318	4.6890	3.6059	4.7046	1.7621	1.7740		4.3937	5.1828	5.9191	5.9645	5.0894	5.9191
H17	2.7968	2.9459	2.1852	4.2102	3.8697	1.0916	4.9128	2.2182	3.7356	3.0600	2.5502	4.8424	4.6081	4.7507	3.6316	4.3937		1.7644	1.7621	4.7507	4.9644	5.9645
H18	2.7404	3.6025	2.1591	3.8777	4.3579	1.0915	4.0106	3.3591	4.4979	2.4734	3.0703	4.6702	4.4383	4.9644	3.9278	5.1828	1.7644		1.7740	3.6316	3.9278	5.0894
H19	3.4227	4.1005	2.1623	4.5271	5.2563	1.0931	4.9263	3.6059	4.7046	2.4571	2.4830	5.4318	4.6890	5.9645	5.0894	5.9191	1.7621	1.7740		4.3937	5.1828	5.9191
H20	2.7969	4.2102	2.9459	2.1852	4.9128	3.8697	1.0916	4.8424	4.6081	2.2182	3.7356	3.0600	2.5502	4.7507	4.9644	5.9645	4.7507	3.6316	4.3937		1.7644	1.7621
H21	2.7404	3.8777	3.6025	2.1591	4.0106	4.3579	1.0915	4.6702	4.4383	3.3591	4.4979	2.4734	3.0703	3.6316	3.9278	5.0894	4.9644	3.9278	5.1828	1.7644		1.7740
H22	3.4227	4.5271	4.1005	2.1623	4.9263	5.2563	1.0931	5.4318	4.6890	3.6059	4.7046	2.4571	2.4830	4.3937	5.1828	5.9191	5.9645	5.0894	5.9191	1.7621	1.7740

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.001	N1	C2	H8	108.358
N1	C2	H9	111.120	N1	C3	C6	113.001
N1	C3	H10	108.358	N1	C3	H11	111.120
N1	C4	C7	113.001	N1	C4	H12	108.358
N1	C4	H13	111.120	C2	N1	C3	112.442
C2	N1	C4	112.442	C2	C5	H14	112.262
C2	C5	H15	110.172	C2	C5	H16	110.338
C3	N1	C4	112.442	C3	C6	H17	112.262
C3	C6	H18	110.172	C3	C6	H19	110.338
C4	C7	H20	112.262	C4	C7	H21	110.172
C4	C7	H22	110.338	C5	C2	H8	108.048
C5	C2	H9	110.021	C6	C3	H10	108.048
C6	C3	H11	110.021	C7	C4	H12	108.048
C7	C4	H13	110.021	H8	C2	H9	105.988
H10	C3	H11	105.988	H12	C4	H13	105.988
H14	C5	H15	107.838	H14	C5	H16	107.521
H15	C5	H16	108.588	H17	C6	H18	107.838
H17	C6	H19	107.521	H18	C6	H19	108.588
H20	C7	H21	107.838	H20	C7	H22	107.521
H21	C7	H22	108.588

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.507
2	C	0.079
3	C	0.079
4	C	0.079
5	C	-0.017
6	C	-0.017
7	C	-0.017
8	H	0.024
9	H	0.003
10	H	0.024
11	H	0.003
12	H	0.024
13	H	0.003
14	H	0.024
15	H	0.034
16	H	0.022
17	H	0.024
18	H	0.034
19	H	0.022
20	H	0.024
21	H	0.034
22	H	0.022

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	0.627	0.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.894	0.000	0.000
y	0.000	-46.894	0.000
z	0.000	0.000	-49.019

Traceless
	x	y	z
x	1.062	0.000	0.000
y	0.000	1.062	0.000
z	0.000	0.000	-2.125

Polar
3z²-r²	-4.249
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	11.330	0.000	0.000
y	0.000	11.330	0.000
z	0.000	0.000	9.796

<r²> (average value of r²) Å²

<r²>	286.582
(<r²>)^1/2	16.929

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)