CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-292.430640
Energy at 298.15K	-292.447485
HF Energy	-292.430640
Nuclear repulsion energy	337.559393

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	2999	52.51
2	A	3127	2990	0.14
3	A	3100	2964	0.05
4	A	3057	2922	11.49
5	A	2938	2809	218.70
6	A	1518	1451	13.42
7	A	1493	1428	1.00
8	A	1489	1424	0.13
9	A	1424	1361	19.08
10	A	1404	1342	0.85
11	A	1320	1262	5.68
12	A	1173	1121	12.67
13	A	1097	1049	2.85
14	A	1045	999	8.30
15	A	815	780	0.02
16	A	765	732	10.85
17	A	442	423	3.17
18	A	307	293	1.25
19	A	151	145	0.47
20	A	37	35	0.06
21	E	3137	2999	27.35
21	E	3137	2999	27.18
22	E	3131	2993	57.81
22	E	3131	2993	57.56
23	E	3098	2962	15.57
23	E	3098	2962	15.74
24	E	3057	2922	28.35
24	E	3057	2922	28.25
25	E	2930	2801	17.90
25	E	2930	2801	18.04
26	E	1512	1446	8.41
26	E	1512	1446	8.42
27	E	1503	1437	0.49
27	E	1503	1437	0.49
28	E	1491	1425	1.95
28	E	1491	1425	1.94
29	E	1421	1358	20.87
29	E	1421	1358	20.89
30	E	1394	1332	2.63
30	E	1394	1332	2.62
31	E	1333	1275	22.00
31	E	1333	1275	22.12
32	E	1253	1197	22.52
32	E	1253	1197	22.50
33	E	1110	1061	25.12
33	E	1110	1061	25.03
34	E	1101	1053	3.20
34	E	1101	1053	3.21
35	E	939	898	0.68
35	E	939	898	0.69
36	E	805	769	3.49
36	E	805	769	3.44
37	E	481	460	1.89
37	E	481	460	1.91
38	E	303	290	0.39
38	E	303	290	0.39
39	E	196	187	0.05
39	E	196	187	0.05
40	E	60	57	0.21
40	E	59	57	0.21

Unscaled Zero Point Vibrational Energy (zpe) 45172.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 43184.8 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/cc-pVTZ

A	B	C
0.07759	0.07759	0.04447

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.046
C2	-0.329	1.357	0.458
C3	-1.011	-0.963	0.458
C4	1.340	-0.394	0.458
C5	0.285	2.409	-0.454
C6	-2.229	-0.958	-0.454
C7	1.944	-1.451	-0.454
H8	-1.413	1.468	0.431
H9	-0.025	1.538	1.501
H10	-0.565	-1.958	0.431
H11	-1.319	-0.791	1.501
H12	1.978	0.490	0.431
H13	1.345	-0.747	1.501
H14	1.374	2.359	-0.457
H15	-0.062	2.262	-1.476
H16	0.000	3.410	-0.127
H17	-2.730	0.011	-0.457
H18	-1.928	-1.185	-1.476
H19	-2.953	-1.705	-0.127
H20	1.356	-2.370	-0.457
H21	1.990	-1.078	-1.476
H22	2.953	-1.705	-0.127

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		1.4557	1.4557	1.4557	2.4767	2.4767	2.4767	2.0737	2.1179	2.0737	2.1179	2.0737	2.1179	2.7761	2.7273	3.4142	2.7761	2.7273	3.4142	2.7761	2.7273	3.4142
C2	1.4557		2.4183	2.4183	1.5214	3.1300	3.7259	1.0902	1.1020	3.3232	2.5853	2.4646	2.8839	2.1775	2.1519	2.1597	2.9008	3.5718	4.0746	4.1908	3.8788	4.5263
C3	1.4557	2.4183		2.4183	3.7259	1.5214	3.1300	2.4646	2.8839	1.0902	1.1020	3.3232	2.5853	4.1908	3.8788	4.5263	2.1775	2.1519	2.1597	2.9008	3.5718	4.0746
C4	1.4557	2.4183	2.4183		3.1300	3.7259	1.5214	3.3232	2.5853	2.4646	2.8839	1.0902	1.1020	2.9008	3.5718	4.0746	4.1908	3.8788	4.5263	2.1775	2.1519	2.1597
C5	2.4767	1.5214	3.7259	3.1300		4.2017	4.2017	2.1335	2.1628	4.5358	4.0789	2.7077	3.8608	1.0903	1.0895	1.0909	3.8529	4.3428	5.2457	4.8973	4.0136	4.9142
C6	2.4767	3.1300	1.5214	3.7259	4.2017		4.2017	2.7077	3.8608	2.1335	2.1628	4.5358	4.0789	4.8973	4.0136	4.9142	1.0903	1.0895	1.0909	3.8529	4.3428	5.2457
C7	2.4767	3.7259	3.1300	1.5214	4.2017	4.2017		4.5358	4.0789	2.7077	3.8608	2.1335	2.1628	3.8529	4.3428	5.2457	4.8973	4.0136	4.9142	1.0903	1.0895	1.0909
H8	2.0737	1.0902	2.4646	3.3232	2.1335	2.7077	4.5358		1.7541	3.5293	2.5016	3.5293	3.6957	3.0580	2.4684	2.4654	2.1556	3.3074	3.5707	4.8150	4.6582	5.4260
H9	2.1179	1.1020	2.8839	2.5853	2.1628	3.8608	4.0789	1.7541		3.6957	2.6644	2.5016	2.6644	2.5431	3.0645	2.4809	3.6720	4.4610	4.6625	4.5840	4.4463	4.6945
H10	2.0737	3.3232	1.0902	2.4646	4.5358	2.1335	2.7077	3.5293	3.6957		1.7541	3.5293	2.5016	4.8150	4.6582	5.4260	3.0580	2.4684	2.4654	2.1556	3.3074	3.5707
H11	2.1179	2.5853	1.1020	2.8839	4.0789	2.1628	3.8608	2.5016	2.6644	1.7541		3.6957	2.6644	4.5840	4.4463	4.6945	2.5431	3.0645	2.4809	3.6720	4.4610	4.6625
H12	2.0737	2.4646	3.3232	1.0902	2.7077	4.5358	2.1335	3.5293	2.5016	3.5293	3.6957		1.7541	2.1556	3.3074	3.5707	4.8150	4.6582	5.4260	3.0580	2.4684	2.4654
H13	2.1179	2.8839	2.5853	1.1020	3.8608	4.0789	2.1628	3.6957	2.6644	2.5016	2.6644	1.7541		3.6720	4.4610	4.6625	4.5840	4.4463	4.6945	2.5431	3.0645	2.4809
H14	2.7761	2.1775	4.1908	2.9008	1.0903	4.8973	3.8529	3.0580	2.5431	4.8150	4.5840	2.1556	3.6720		1.7638	1.7611	4.7290	4.9504	5.9458	4.7290	3.6374	4.3725
H15	2.7273	2.1519	3.8788	3.5718	1.0895	4.0136	4.3428	2.4684	3.0645	4.6582	4.4463	3.3074	4.4610	1.7638		1.7724	3.6374	3.9201	5.0912	4.9504	3.9201	5.1624
H16	3.4142	2.1597	4.5263	4.0746	1.0909	4.9142	5.2457	2.4654	2.4809	5.4260	4.6945	3.5707	4.6625	1.7611	1.7724		4.3725	5.1624	5.9061	5.9458	5.0912	5.9061
H17	2.7761	2.9008	2.1775	4.1908	3.8529	1.0903	4.8973	2.1556	3.6720	3.0580	2.5431	4.8150	4.5840	4.7290	3.6374	4.3725		1.7638	1.7611	4.7290	4.9504	5.9458
H18	2.7273	3.5718	2.1519	3.8788	4.3428	1.0895	4.0136	3.3074	4.4610	2.4684	3.0645	4.6582	4.4463	4.9504	3.9201	5.1624	1.7638		1.7724	3.6374	3.9201	5.0912
H19	3.4142	4.0746	2.1597	4.5263	5.2457	1.0909	4.9142	3.5707	4.6625	2.4654	2.4809	5.4260	4.6945	5.9458	5.0912	5.9061	1.7611	1.7724		4.3725	5.1624	5.9061
H20	2.7761	4.1908	2.9008	2.1775	4.8973	3.8529	1.0903	4.8150	4.5840	2.1556	3.6720	3.0580	2.5431	4.7290	4.9504	5.9458	4.7290	3.6374	4.3725		1.7638	1.7611
H21	2.7273	3.8788	3.5718	2.1519	4.0136	4.3428	1.0895	4.6582	4.4463	3.3074	4.4610	2.4684	3.0645	3.6374	3.9201	5.0912	4.9504	3.9201	5.1624	1.7638		1.7724
H22	3.4142	4.5263	4.0746	2.1597	4.9142	5.2457	1.0909	5.4260	4.6945	3.5707	4.6625	2.4654	2.4809	4.3725	5.1624	5.9061	5.9458	5.0912	5.9061	1.7611	1.7724

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.572	N1	C2	H8	108.226
N1	C2	H9	111.041	N1	C3	C6	112.572
N1	C3	H10	108.226	N1	C3	H11	111.041
N1	C4	C7	112.572	N1	C4	H12	108.226
N1	C4	H13	111.041	C2	N1	C3	112.325
C2	N1	C4	112.325	C2	C5	H14	111.911
C2	C5	H15	109.908	C2	C5	H16	110.444
C3	N1	C4	112.325	C3	C6	H17	111.911
C3	C6	H18	109.908	C3	C6	H19	110.444
C4	C7	H20	111.911	C4	C7	H21	109.908
C4	C7	H22	110.444	C5	C2	H8	108.431
C5	C2	H9	110.031	C6	C3	H10	108.431
C6	C3	H11	110.031	C7	C4	H12	108.431
C7	C4	H13	110.031	H8	C2	H9	106.291
H10	C3	H11	106.291	H12	C4	H13	106.291
H14	C5	H15	108.034	H14	C5	H16	107.686
H15	C5	H16	108.761	H17	C6	H18	108.034
H17	C6	H19	107.686	H18	C6	H19	108.761
H20	C7	H21	108.034	H20	C7	H22	107.686
H21	C7	H22	108.761

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.182
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.269
6	C	-0.269
7	C	-0.269
8	H	0.102
9	H	0.073
10	H	0.102
11	H	0.073
12	H	0.102
13	H	0.073
14	H	0.086
15	H	0.092
16	H	0.087
17	H	0.086
18	H	0.092
19	H	0.087
20	H	0.086
21	H	0.092
22	H	0.087

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	0.535	0.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.344	0.000	0.000
y	0.000	-46.344	0.000
z	0.000	0.000	-48.838

Traceless
	x	y	z
x	1.247	0.000	0.000
y	0.000	1.247	0.000
z	0.000	0.000	-2.494

Polar
3z²-r²	-4.988
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	12.892	-0.002	-0.002
y	-0.002	12.895	0.000
z	-0.002	0.000	11.211

<r²> (average value of r²) Å²

<r²>	286.087
(<r²>)^1/2	16.914

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)