CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-292.054631
Energy at 298.15K	-292.071534
HF Energy	-292.054631
Nuclear repulsion energy	334.860479

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3019	65.57
2	A	3036	3004	0.27
3	A	3007	2976	0.01
4	A	2971	2940	11.63
5	A	2844	2815	244.80
6	A	1482	1466	14.51
7	A	1458	1443	4.98
8	A	1451	1436	0.03
9	A	1378	1364	18.19
10	A	1363	1349	0.87
11	A	1289	1275	4.26
12	A	1136	1124	9.69
13	A	1062	1051	1.79
14	A	1010	1000	9.19
15	A	790	782	0.01
16	A	733	725	12.99
17	A	427	423	2.84
18	A	294	291	1.16
19	A	187	186	0.47
20	A	91	90	0.04
21	E	3051	3019	22.14
21	E	3051	3019	22.13
22	E	3039	3008	76.17
22	E	3039	3008	76.16
23	E	3007	2975	18.33
23	E	3007	2975	18.33
24	E	2970	2939	33.47
24	E	2970	2939	33.47
25	E	2830	2801	23.96
25	E	2830	2801	23.96
26	E	1477	1461	6.84
26	E	1477	1461	6.84
27	E	1467	1452	5.33
27	E	1467	1452	5.33
28	E	1450	1435	1.57
28	E	1450	1435	1.57
29	E	1376	1362	22.21
29	E	1376	1362	22.21
30	E	1355	1341	0.70
30	E	1355	1341	0.70
31	E	1292	1278	23.90
31	E	1292	1278	23.90
32	E	1201	1188	23.31
32	E	1201	1188	23.31
33	E	1074	1063	7.78
33	E	1074	1063	7.78
34	E	1064	1053	29.05
34	E	1064	1053	29.05
35	E	910	900	1.40
35	E	910	900	1.40
36	E	778	770	3.68
36	E	778	770	3.68
37	E	464	459	2.33
37	E	464	459	2.33
38	E	303	300	0.33
38	E	303	300	0.33
39	E	209	207	0.04
39	E	209	207	0.04
40	E	84	83	0.25
40	E	84	83	0.25

Unscaled Zero Point Vibrational Energy (zpe) 43929.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 43472.4 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 PBEPBE/6-311G*

A	B	C
0.07638	0.07638	0.04377

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.004
C2	-0.332	1.363	0.441
C3	-1.014	-0.970	0.441
C4	1.347	-0.394	0.441
C5	0.306	2.445	-0.430
C6	-2.271	-0.958	-0.430
C7	1.965	-1.487	-0.430
H8	-1.427	1.477	0.389
H9	-0.060	1.518	1.512
H10	-0.566	-1.974	0.389
H11	-1.285	-0.811	1.512
H12	1.993	0.497	0.389
H13	1.345	-0.707	1.512
H14	1.406	2.413	-0.402
H15	-0.005	2.324	-1.479
H16	0.000	3.447	-0.089
H17	-2.793	0.011	-0.402
H18	-2.010	-1.166	-1.479
H19	-2.985	-1.724	-0.089
H20	1.387	-2.424	-0.402
H21	2.015	-1.158	-1.479
H22	2.985	-1.724	-0.089

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		1.4696	1.4696	1.4696	2.5024	2.5024	2.5024	2.0895	2.1408	2.0895	2.1408	2.0895	2.1408	2.8222	2.7566	3.4485	2.8222	2.7566	3.4485	2.8222	2.7566	3.4485
C2	1.4696		2.4304	2.4304	1.5287	3.1470	3.7635	1.1013	1.1161	3.3460	2.6044	2.4819	2.8717	2.1987	2.1713	2.1757	2.9311	3.5913	4.1045	4.2439	3.9435	4.5626
C3	1.4696	2.4304		2.4304	3.7635	1.5287	3.1470	2.4819	2.8717	1.1013	1.1161	3.3460	2.6044	4.2439	3.9435	4.5626	2.1987	2.1713	2.1757	2.9311	3.5913	4.1045
C4	1.4696	2.4304	2.4304		3.1470	3.7635	1.5287	3.3460	2.6044	2.4819	2.8717	1.1013	1.1161	2.9311	3.5913	4.1045	4.2439	3.9435	4.5626	2.1987	2.1713	2.1757
C5	2.5024	1.5287	3.7635	3.1470		4.2686	4.2686	2.1469	2.1831	4.5787	4.1119	2.7045	3.8457	1.1012	1.1003	1.1017	3.9406	4.4166	5.3225	4.9884	4.1237	4.9678
C6	2.5024	3.1470	1.5287	3.7635	4.2686		4.2686	2.7045	3.8457	2.1469	2.1831	4.5787	4.1119	4.9884	4.1237	4.9678	1.1012	1.1003	1.1017	3.9406	4.4166	5.3225
C7	2.5024	3.7635	3.1470	1.5287	4.2686	4.2686		4.5787	4.1119	2.7045	3.8457	2.1469	2.1831	3.9406	4.4166	5.3225	4.9884	4.1237	4.9678	1.1012	1.1003	1.1017
H8	2.0895	1.1013	2.4819	3.3460	2.1469	2.7045	4.5787		1.7691	3.5572	2.5532	3.5572	3.7032	3.0862	2.4954	2.4786	2.1544	3.2890	3.5922	4.8747	4.7199	5.4717
H9	2.1408	1.1161	2.8717	2.6044	2.1831	3.8457	4.1119	1.7691		3.7032	2.6317	2.5532	2.6317	2.5715	3.0979	2.5072	3.6607	4.4668	4.6505	4.6151	4.5180	4.7272
H10	2.0895	3.3460	1.1013	2.4819	4.5787	2.1469	2.7045	3.5572	3.7032		1.7691	3.5572	2.5532	4.8747	4.7199	5.4717	3.0862	2.4954	2.4786	2.1544	3.2890	3.5922
H11	2.1408	2.6044	1.1161	2.8717	4.1119	2.1831	3.8457	2.5532	2.6317	1.7691		3.7032	2.6317	4.6151	4.5180	4.7272	2.5715	3.0979	2.5072	3.6607	4.4668	4.6505
H12	2.0895	2.4819	3.3460	1.1013	2.7045	4.5787	2.1469	3.5572	2.5532	3.5572	3.7032		1.7691	2.1544	3.2890	3.5922	4.8747	4.7199	5.4717	3.0862	2.4954	2.4786
H13	2.1408	2.8717	2.6044	1.1161	3.8457	4.1119	2.1831	3.7032	2.6317	2.5532	2.6317	1.7691		3.6607	4.4668	4.6505	4.6151	4.5180	4.7272	2.5715	3.0979	2.5072
H14	2.8222	2.1987	4.2439	2.9311	1.1012	4.9884	3.9406	3.0862	2.5715	4.8747	4.6151	2.1544	3.6607		1.7773	1.7732	4.8375	5.0639	6.0412	4.8375	3.7793	4.4390
H15	2.7566	2.1713	3.9435	3.5913	1.1003	4.1237	4.4166	2.4954	3.0979	4.7199	4.5180	3.2890	4.4668	1.7773		1.7874	3.7793	4.0252	5.2153	5.0639	4.0252	5.2208
H16	3.4485	2.1757	4.5626	4.1045	1.1017	4.9678	5.3225	2.4786	2.5072	5.4717	4.7272	3.5922	4.6505	1.7732	1.7874		4.4390	5.2208	5.9708	6.0412	5.2153	5.9708
H17	2.8222	2.9311	2.1987	4.2439	3.9406	1.1012	4.9884	2.1544	3.6607	3.0862	2.5715	4.8747	4.6151	4.8375	3.7793	4.4390		1.7773	1.7732	4.8375	5.0639	6.0412
H18	2.7566	3.5913	2.1713	3.9435	4.4166	1.1003	4.1237	3.2890	4.4668	2.4954	3.0979	4.7199	4.5180	5.0639	4.0252	5.2208	1.7773		1.7874	3.7793	4.0252	5.2153
H19	3.4485	4.1045	2.1757	4.5626	5.3225	1.1017	4.9678	3.5922	4.6505	2.4786	2.5072	5.4717	4.7272	6.0412	5.2153	5.9708	1.7732	1.7874		4.4390	5.2208	5.9708
H20	2.8222	4.2439	2.9311	2.1987	4.9884	3.9406	1.1012	4.8747	4.6151	2.1544	3.6607	3.0862	2.5715	4.8375	5.0639	6.0412	4.8375	3.7793	4.4390		1.7773	1.7732
H21	2.7566	3.9435	3.5913	2.1713	4.1237	4.4166	1.1003	4.7199	4.5180	3.2890	4.4668	2.4954	3.0979	3.7793	4.0252	5.2153	5.0639	4.0252	5.2208	1.7773		1.7874
H22	3.4485	4.5626	4.1045	2.1757	4.9678	5.3225	1.1017	5.4717	4.7272	3.5922	4.6505	2.4786	2.5072	4.4390	5.2208	5.9708	6.0412	5.2153	5.9708	1.7732	1.7874

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.134	N1	C2	H8	107.872
N1	C2	H9	111.034	N1	C3	C6	113.134
N1	C3	H10	107.872	N1	C3	H11	111.034
N1	C4	C7	113.134	N1	C4	H12	107.872
N1	C4	H13	111.034	C2	N1	C3	111.559
C2	N1	C4	111.559	C2	C5	H14	112.429
C2	C5	H15	110.300	C2	C5	H16	110.557
C3	N1	C4	111.559	C3	C6	H17	112.429
C3	C6	H18	110.300	C3	C6	H19	110.557
C4	C7	H20	112.429	C4	C7	H21	110.300
C4	C7	H22	110.557	C5	C2	H8	108.340
C5	C2	H9	110.288	C6	C3	H10	108.340
C6	C3	H11	110.288	C7	C4	H12	108.340
C7	C4	H13	110.288	H8	C2	H9	105.842
H10	C3	H11	105.842	H12	C4	H13	105.842
H14	C5	H15	107.673	H14	C5	H16	107.210
H15	C5	H16	108.524	H17	C6	H18	107.673
H17	C6	H19	107.210	H18	C6	H19	108.524
H20	C7	H21	107.673	H20	C7	H22	107.210
H21	C7	H22	108.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.226
2	C	-0.344
3	C	-0.344
4	C	-0.344
5	C	-0.619
6	C	-0.619
7	C	-0.619
8	H	0.215
9	H	0.185
10	H	0.215
11	H	0.185
12	H	0.215
13	H	0.185
14	H	0.212
15	H	0.219
16	H	0.209
17	H	0.212
18	H	0.219
19	H	0.209
20	H	0.212
21	H	0.219
22	H	0.209

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	0.497	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.088	0.000	0.000
y	0.000	-47.088	0.000
z	0.000	0.000	-49.820

Traceless
	x	y	z
x	1.366	0.000	0.000
y	0.000	1.366	0.000
z	0.000	0.000	-2.732

Polar
3z²-r²	-5.465
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	12.972	0.000	0.000
y	0.000	12.972	-0.000
z	0.000	-0.000	11.150

<r²> (average value of r²) Å²

<r²>	290.790
(<r²>)^1/2	17.053

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)