CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-292.354765
Energy at 298.15K	-292.371897
HF Energy	-292.354765
Nuclear repulsion energy	336.494119

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-pVDZ

Mode Number	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	3159	3009	31.78
2	3155	3006	44.65
3	3153	3004	37.73
4	3146	2997	54.85
5	3145	2996	58.21
6	3142	2994	4.76
7	3116	2968	4.12
8	3114	2966	15.82
9	3113	2965	19.20
10	3067	2922	25.67
11	3066	2920	27.44
12	3064	2919	28.54
13	2946	2807	246.60
14	2938	2798	21.42
15	2936	2797	22.93
16	1529	1457	13.99
17	1525	1453	11.61
18	1517	1445	11.11
19	1513	1442	0.64
20	1508	1437	0.11
21	1504	1433	1.13
22	1497	1426	3.31
23	1497	1426	0.99
24	1494	1423	1.77
25	1444	1376	25.51
26	1440	1372	22.04
27	1431	1363	24.98
28	1413	1346	2.09
29	1406	1340	0.53
30	1399	1332	1.53
31	1348	1284	21.84
32	1341	1277	21.81
33	1330	1267	8.93
34	1256	1197	24.00
35	1253	1194	24.07
36	1179	1123	14.04
37	1120	1067	21.66
38	1118	1065	24.90
39	1112	1059	3.81
40	1106	1054	4.46
41	1102	1049	4.27
42	1050	1001	9.81
43	947	903	0.84
44	942	898	0.77
45	824	785	0.55
46	812	774	3.24
47	806	767	3.36
48	769	733	12.36
49	489	465	2.00
50	484	461	2.03
51	448	427	3.25
52	325	310	0.95
53	321	306	0.31
54	310	295	0.50
55	241	229	0.25
56	201	192	0.03
57	177	169	0.90
58	102	97	0.20
59	65	62	0.24
60	44	42	0.13

Unscaled Zero Point Vibrational Energy (zpe) 45499.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 43342.7 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-pVDZ

A	B	C
0.07713	0.07713	0.04413

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.003
C2	-0.335	1.356	0.435
C3	-1.007	-0.968	0.435
C4	1.342	-0.388	0.435
C5	0.313	2.436	-0.425
C6	-2.266	-0.947	-0.425
C7	1.953	-1.489	-0.425
H8	-1.420	1.475	0.370
H9	-0.071	1.506	1.500
H10	-0.567	-1.967	0.370
H11	-1.268	-0.814	1.500
H12	1.987	0.492	0.370
H13	1.339	-0.692	1.500
H14	1.406	2.403	-0.380
H15	0.016	2.311	-1.470
H16	0.000	3.428	-0.086
H17	-2.784	0.016	-0.380
H18	-2.010	-1.142	-1.470
H19	-2.969	-1.714	-0.086
H20	1.378	-2.419	-0.380
H21	1.994	-1.169	-1.470
H22	2.969	-1.714	-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		1.4619	1.4619	1.4619	2.4929	2.4929	2.4929	2.0799	2.1246	2.0799	2.1246	2.0799	2.1246	2.8102	2.7411	3.4296	2.8102	2.7411	3.4296	2.8102	2.7411	3.4296
C2	1.4619		2.4190	2.4190	1.5251	3.1262	3.7506	1.0936	1.1077	3.3317	2.5915	2.4780	2.8511	2.1884	2.1601	2.1631	2.9084	3.5603	4.0790	4.2246	3.9281	4.5401
C3	1.4619	2.4190		2.4190	3.7506	1.5251	3.1262	2.4780	2.8511	1.0936	1.1077	3.3317	2.5915	4.2246	3.9281	4.5401	2.1884	2.1601	2.1631	2.9084	3.5603	4.0790
C4	1.4619	2.4190	2.4190		3.1262	3.7506	1.5251	3.3317	2.5915	2.4780	2.8511	1.0936	1.1077	2.9084	3.5603	4.0790	4.2246	3.9281	4.5401	2.1884	2.1601	2.1631
C5	2.4929	1.5251	3.7506	3.1262		4.2536	4.2536	2.1355	2.1729	4.5599	4.0953	2.6857	3.8134	1.0941	1.0935	1.0947	3.9307	4.3918	5.3020	4.9704	4.1127	4.9388
C6	2.4929	3.1262	1.5251	3.7506	4.2536		4.2536	2.6857	3.8134	2.1355	2.1729	4.5599	4.0953	4.9704	4.1127	4.9388	1.0941	1.0935	1.0947	3.9307	4.3918	5.3020
C7	2.4929	3.7506	3.1262	1.5251	4.2536	4.2536		4.5599	4.0953	2.6857	3.8134	2.1355	2.1729	3.9307	4.3918	5.3020	4.9704	4.1127	4.9388	1.0941	1.0935	1.0947
H8	2.0799	1.0936	2.4780	3.3317	2.1355	2.6857	4.5599		1.7601	3.5458	2.5569	3.5458	3.6853	3.0674	2.4799	2.4579	2.1335	3.2532	3.5747	4.8531	4.6940	5.4444
H9	2.1246	1.1077	2.8511	2.5915	2.1729	3.8134	4.0953	1.7601		3.6853	2.6105	2.5569	2.6105	2.5535	3.0794	2.4941	3.6216	4.4265	4.6136	4.5865	4.4992	4.7037
H10	2.0799	3.3317	1.0936	2.4780	4.5599	2.1355	2.6857	3.5458	3.6853		1.7601	3.5458	2.5569	4.8531	4.6940	5.4444	3.0674	2.4799	2.4579	2.1335	3.2532	3.5747
H11	2.1246	2.5915	1.1077	2.8511	4.0953	2.1729	3.8134	2.5569	2.6105	1.7601		3.6853	2.6105	4.5865	4.4992	4.7037	2.5535	3.0794	2.4941	3.6216	4.4265	4.6136
H12	2.0799	2.4780	3.3317	1.0936	2.6857	4.5599	2.1355	3.5458	2.5569	3.5458	3.6853		1.7601	2.1335	3.2532	3.5747	4.8531	4.6940	5.4444	3.0674	2.4799	2.4579
H13	2.1246	2.8511	2.5915	1.1077	3.8134	4.0953	2.1729	3.6853	2.6105	2.5569	2.6105	1.7601		3.6216	4.4265	4.6136	4.5865	4.4992	4.7037	2.5535	3.0794	2.4941
H14	2.8102	2.1884	4.2246	2.9084	1.0941	4.9704	3.9307	3.0674	2.5535	4.8531	4.5865	2.1335	3.6216		1.7692	1.7646	4.8221	5.0421	6.0148	4.8221	3.7813	4.4138
H15	2.7411	2.1601	3.9281	3.5603	1.0935	4.1127	4.3918	2.4799	3.0794	4.6940	4.4992	3.2532	4.4265	1.7692		1.7786	3.7813	4.0036	5.1992	5.0421	4.0036	5.1810
H16	3.4296	2.1631	4.5401	4.0790	1.0947	4.9388	5.3020	2.4579	2.4941	5.4444	4.7037	3.5747	4.6136	1.7646	1.7786		4.4138	5.1810	5.9382	6.0148	5.1992	5.9382
H17	2.8102	2.9084	2.1884	4.2246	3.9307	1.0941	4.9704	2.1335	3.6216	3.0674	2.5535	4.8531	4.5865	4.8221	3.7813	4.4138		1.7692	1.7646	4.8221	5.0421	6.0148
H18	2.7411	3.5603	2.1601	3.9281	4.3918	1.0935	4.1127	3.2532	4.4265	2.4799	3.0794	4.6940	4.4992	5.0421	4.0036	5.1810	1.7692		1.7786	3.7813	4.0036	5.1992
H19	3.4296	4.0790	2.1631	4.5401	5.3020	1.0947	4.9388	3.5747	4.6136	2.4579	2.4941	5.4444	4.7037	6.0148	5.1992	5.9382	1.7646	1.7786		4.4138	5.1810	5.9382
H20	2.8102	4.2246	2.9084	2.1884	4.9704	3.9307	1.0941	4.8531	4.5865	2.1335	3.6216	3.0674	2.5535	4.8221	5.0421	6.0148	4.8221	3.7813	4.4138		1.7692	1.7646
H21	2.7411	3.9281	3.5603	2.1601	4.1127	4.3918	1.0935	4.6940	4.4992	3.2532	4.4265	2.4799	3.0794	3.7813	4.0036	5.1992	5.0421	4.0036	5.1810	1.7692		1.7786
H22	3.4296	4.5401	4.0790	2.1631	4.9388	5.3020	1.0947	5.4444	4.7037	3.5747	4.6136	2.4579	2.4941	4.4138	5.1810	5.9382	6.0148	5.1992	5.9382	1.7646	1.7786

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.124	N1	C2	H8	108.085
N1	C2	H9	110.791	N1	C3	C6	113.124
N1	C3	H10	108.085	N1	C3	H11	110.791
N1	C4	C7	113.124	N1	C4	H12	108.085
N1	C4	H13	110.791	C2	N1	C3	111.651
C2	N1	C4	111.651	C2	C5	H14	112.295
C2	C5	H15	110.068	C2	C5	H16	110.227
C3	N1	C4	111.651	C3	C6	H17	112.295
C3	C6	H18	110.068	C3	C6	H19	110.227
C4	C7	H20	112.295	C4	C7	H21	110.068
C4	C7	H22	110.227	C5	C2	H8	108.134
C5	C2	H9	110.231	C6	C3	H10	108.134
C6	C3	H11	110.231	C7	C4	H12	108.134
C7	C4	H13	110.231	H8	C2	H9	106.176
H10	C3	H11	106.176	H12	C4	H13	106.176
H14	C5	H15	107.944	H14	C5	H16	107.448
H15	C5	H16	108.747	H17	C6	H18	107.944
H17	C6	H19	107.448	H18	C6	H19	108.747
H20	C7	H21	107.944	H20	C7	H22	107.448
H21	C7	H22	108.747

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.117
2	C	-0.208
3	C	-0.208
4	C	-0.209
5	C	-0.484
6	C	-0.483
7	C	-0.483
8	H	0.132
9	H	0.134
10	H	0.132
11	H	0.134
12	H	0.132
13	H	0.134
14	H	0.143
15	H	0.170
16	H	0.152
17	H	0.143
18	H	0.170
19	H	0.152
20	H	0.143
21	H	0.170
22	H	0.152

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.001	0.001	0.598	0.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.430	-0.001	0.000
y	-0.001	-46.433	0.000
z	0.000	0.000	-49.383

Traceless
	x	y	z
x	1.477	-0.001	0.000
y	-0.001	1.474	0.000
z	0.000	0.000	-2.951

Polar
3z²-r²	-5.902
x²-y²	0.002
xy	-0.001
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.594	-0.002	-0.004
y	-0.002	12.595	0.000
z	-0.004	0.000	11.220

<r²> (average value of r²) Å²

<r²>	287.986
(<r²>)^1/2	16.970

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)