CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-292.425398
Energy at 298.15K	-292.442415
HF Energy	-292.425398
Nuclear repulsion energy	337.254696

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3003	52.71
2	A	3132	2991	0.39
3	A	3104	2964	0.04
4	A	3060	2922	9.95
5	A	2944	2812	222.14
6	A	1520	1452	13.63
7	A	1495	1428	0.59
8	A	1492	1425	1.36
9	A	1429	1365	17.15
10	A	1406	1343	1.17
11	A	1324	1265	6.21
12	A	1175	1122	13.61
13	A	1099	1049	2.82
14	A	1046	999	8.31
15	A	819	782	0.15
16	A	766	731	12.65
17	A	446	426	3.34
18	A	303	289	1.01
19	A	171	163	0.81
20	A	62	59	0.03
21	E	3144	3003	21.10
21	E	3144	3003	21.02
22	E	3135	2994	64.95
22	E	3135	2994	65.23
23	E	3103	2963	17.06
23	E	3103	2963	16.76
24	E	3060	2922	28.96
24	E	3060	2922	28.78
25	E	2936	2804	17.94
25	E	2936	2804	18.06
26	E	1515	1446	9.40
26	E	1515	1446	9.39
27	E	1506	1438	0.92
27	E	1506	1438	0.92
28	E	1492	1424	3.08
28	E	1492	1424	3.04
29	E	1426	1362	23.32
29	E	1426	1362	23.32
30	E	1397	1335	1.89
30	E	1397	1335	1.90
31	E	1338	1278	22.39
31	E	1338	1278	22.48
32	E	1252	1196	21.66
32	E	1252	1196	21.67
33	E	1112	1062	19.96
33	E	1112	1062	19.89
34	E	1104	1055	9.50
34	E	1104	1055	9.54
35	E	941	899	0.78
35	E	941	899	0.80
36	E	806	770	3.42
36	E	806	770	3.36
37	E	483	461	2.13
37	E	482	461	2.15
38	E	309	295	0.32
38	E	309	295	0.32
39	E	204	195	0.03
39	E	204	195	0.03
40	E	75	71	0.23
40	E	75	71	0.23

Unscaled Zero Point Vibrational Energy (zpe) 45305.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 43266.8 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 wB97X-D/TZVP

A	B	C
0.07741	0.07741	0.04451

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.046
C2	-0.329	1.359	0.457
C3	-1.012	-0.964	0.457
C4	1.341	-0.394	0.457
C5	0.285	2.412	-0.454
C6	-2.232	-0.959	-0.454
C7	1.946	-1.453	-0.454
H8	-1.414	1.470	0.429
H9	-0.026	1.540	1.503
H10	-0.566	-1.960	0.429
H11	-1.321	-0.793	1.503
H12	1.980	0.490	0.429
H13	1.347	-0.747	1.503
H14	1.376	2.362	-0.456
H15	-0.061	2.266	-1.478
H16	0.000	3.414	-0.126
H17	-2.733	0.011	-0.456
H18	-1.931	-1.186	-1.478
H19	-2.957	-1.707	-0.126
H20	1.357	-2.373	-0.456
H21	1.993	-1.080	-1.478
H22	2.957	-1.707	-0.126

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		1.4572	1.4572	1.4572	2.4798	2.4798	2.4798	2.0756	2.1199	2.0756	2.1199	2.0756	2.1199	2.7793	2.7312	3.4185	2.7793	2.7312	3.4185	2.7793	2.7312	3.4185
C2	1.4572		2.4214	2.4214	1.5224	3.1338	3.7302	1.0914	1.1034	3.3273	2.5895	2.4677	2.8875	2.1791	2.1538	2.1618	2.9039	3.5759	4.0796	4.1954	3.8834	4.5317
C3	1.4572	2.4214		2.4214	3.7302	1.5224	3.1338	2.4677	2.8875	1.0914	1.1034	3.3273	2.5895	4.1954	3.8834	4.5317	2.1791	2.1538	2.1618	2.9039	3.5759	4.0796
C4	1.4572	2.4214	2.4214		3.1338	3.7302	1.5224	3.3273	2.5895	2.4677	2.8875	1.0914	1.1034	2.9039	3.5759	4.0796	4.1954	3.8834	4.5317	2.1791	2.1538	2.1618
C5	2.4798	1.5224	3.7302	3.1338		4.2068	4.2068	2.1346	2.1648	4.5408	4.0841	2.7105	3.8649	1.0916	1.0908	1.0924	3.8575	4.3483	5.2522	4.9032	4.0192	4.9203
C6	2.4798	3.1338	1.5224	3.7302	4.2068		4.2068	2.7105	3.8649	2.1346	2.1648	4.5408	4.0841	4.9032	4.0192	4.9203	1.0916	1.0908	1.0924	3.8575	4.3483	5.2522
C7	2.4798	3.7302	3.1338	1.5224	4.2068	4.2068		4.5408	4.0841	2.7105	3.8649	2.1346	2.1648	3.8575	4.3483	5.2522	4.9032	4.0192	4.9203	1.0916	1.0908	1.0924
H8	2.0756	1.0914	2.4677	3.3273	2.1346	2.7105	4.5408		1.7565	3.5335	2.5066	3.5335	3.7008	3.0603	2.4696	2.4674	2.1572	3.3102	3.5751	4.8201	4.6632	5.4323
H9	2.1199	1.1034	2.8875	2.5895	2.1648	3.8649	4.0841	1.7565		3.7008	2.6681	2.5066	2.6681	2.5454	3.0677	2.4830	3.6751	4.4660	4.6675	4.5894	4.4523	4.7007
H10	2.0756	3.3273	1.0914	2.4677	4.5408	2.1346	2.7105	3.5335	3.7008		1.7565	3.5335	2.5066	4.8201	4.6632	5.4323	3.0603	2.4696	2.4674	2.1572	3.3102	3.5751
H11	2.1199	2.5895	1.1034	2.8875	4.0841	2.1648	3.8649	2.5066	2.6681	1.7565		3.7008	2.6681	4.5894	4.4523	4.7007	2.5454	3.0677	2.4830	3.6751	4.4660	4.6675
H12	2.0756	2.4677	3.3273	1.0914	2.7105	4.5408	2.1346	3.5335	2.5066	3.5335	3.7008		1.7565	2.1572	3.3102	3.5751	4.8201	4.6632	5.4323	3.0603	2.4696	2.4674
H13	2.1199	2.8875	2.5895	1.1034	3.8649	4.0841	2.1648	3.7008	2.6681	2.5066	2.6681	1.7565		3.6751	4.4660	4.6675	4.5894	4.4523	4.7007	2.5454	3.0677	2.4830
H14	2.7793	2.1791	4.1954	2.9039	1.0916	4.9032	3.8575	3.0603	2.5454	4.8201	4.5894	2.1572	3.6751		1.7660	1.7634	4.7345	4.9567	5.9529	4.7345	3.6425	4.3777
H15	2.7312	2.1538	3.8834	3.5759	1.0908	4.0192	4.3483	2.4696	3.0677	4.6632	4.4523	3.3102	4.4660	1.7660		1.7748	3.6425	3.9255	5.0982	4.9567	3.9255	5.1689
H16	3.4185	2.1618	4.5317	4.0796	1.0924	4.9203	5.2522	2.4674	2.4830	5.4323	4.7007	3.5751	4.6675	1.7634	1.7748		4.3777	5.1689	5.9134	5.9529	5.0982	5.9134
H17	2.7793	2.9039	2.1791	4.1954	3.8575	1.0916	4.9032	2.1572	3.6751	3.0603	2.5454	4.8201	4.5894	4.7345	3.6425	4.3777		1.7660	1.7634	4.7345	4.9567	5.9529
H18	2.7312	3.5759	2.1538	3.8834	4.3483	1.0908	4.0192	3.3102	4.4660	2.4696	3.0677	4.6632	4.4523	4.9567	3.9255	5.1689	1.7660		1.7748	3.6425	3.9255	5.0982
H19	3.4185	4.0796	2.1618	4.5317	5.2522	1.0924	4.9203	3.5751	4.6675	2.4674	2.4830	5.4323	4.7007	5.9529	5.0982	5.9134	1.7634	1.7748		4.3777	5.1689	5.9134
H20	2.7793	4.1954	2.9039	2.1791	4.9032	3.8575	1.0916	4.8201	4.5894	2.1572	3.6751	3.0603	2.5454	4.7345	4.9567	5.9529	4.7345	3.6425	4.3777		1.7660	1.7634
H21	2.7312	3.8834	3.5759	2.1538	4.0192	4.3483	1.0908	4.6632	4.4523	3.3102	4.4660	2.4696	3.0677	3.6425	3.9255	5.0982	4.9567	3.9255	5.1689	1.7660		1.7748
H22	3.4185	4.5317	4.0796	2.1618	4.9203	5.2522	1.0924	5.4323	4.7007	3.5751	4.6675	2.4674	2.4830	4.3777	5.1689	5.9134	5.9529	5.0982	5.9134	1.7634	1.7748

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.646	N1	C2	H8	108.208
N1	C2	H9	111.016	N1	C3	C6	112.646
N1	C3	H10	108.208	N1	C3	H11	111.016
N1	C4	C7	112.646	N1	C4	H12	108.208
N1	C4	H13	111.016	C2	N1	C3	112.374
C2	N1	C4	112.374	C2	C5	H14	111.887
C2	C5	H15	109.913	C2	C5	H16	110.455
C3	N1	C4	112.374	C3	C6	H17	111.887
C3	C6	H18	109.913	C3	C6	H19	110.455
C4	C7	H20	111.887	C4	C7	H21	109.913
C4	C7	H22	110.455	C5	C2	H8	108.375
C5	C2	H9	110.031	C6	C3	H10	108.375
C6	C3	H11	110.031	C7	C4	H12	108.375
C7	C4	H13	110.031	H8	C2	H9	106.311
H10	C3	H11	106.311	H12	C4	H13	106.311
H14	C5	H15	108.033	H14	C5	H16	107.684
H15	C5	H16	108.771	H17	C6	H18	108.033
H17	C6	H19	107.684	H18	C6	H19	108.771
H20	C7	H21	108.033	H20	C7	H22	107.684
H21	C7	H22	108.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.135
2	C	-0.195
3	C	-0.195
4	C	-0.195
5	C	-0.331
6	C	-0.331
7	C	-0.331
8	H	0.122
9	H	0.107
10	H	0.122
11	H	0.107
12	H	0.122
13	H	0.107
14	H	0.104
15	H	0.123
16	H	0.116
17	H	0.104
18	H	0.123
19	H	0.116
20	H	0.104
21	H	0.123
22	H	0.116

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	0.611	0.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.391	0.000	0.000
y	0.000	-46.391	0.000
z	0.000	0.000	-49.069

Traceless
	x	y	z
x	1.339	0.000	0.000
y	0.000	1.339	0.000
z	0.000	0.000	-2.678

Polar
3z²-r²	-5.356
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	12.702	-0.004	-0.002
y	-0.004	12.701	0.000
z	-0.002	0.000	11.165

<r²> (average value of r²) Å²

<r²>	286.377
(<r²>)^1/2	16.923

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)