CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-291.783274
Energy at 298.15K	-291.772611
HF Energy	-290.372441
Nuclear repulsion energy	337.505821

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3092	71.83
2	A	3265	3077	10.83
3	A	3263	3074	9.60
4	A	3206	3021	6.76
5	A	3132	2951	211.17
6	A	1670	1574	5.03
7	A	1640	1545	0.05
8	A	1635	1540	2.28
9	A	1578	1487	13.13
10	A	1549	1460	0.35
11	A	1446	1363	5.10
12	A	1286	1211	11.64
13	A	1194	1125	4.59
14	A	1101	1037	3.06
15	A	878	827	0.37
16	A	816	769	11.15
17	A	474	446	4.68
18	A	321	303	0.94
19	A	207	195	0.89
20	A	103	97	0.00
21	E	3289	3099	97.17
21	E	3289	3099	97.17
22	E	3271	3082	38.93
22	E	3271	3082	38.93
23	E	3252	3064	25.68
23	E	3252	3064	25.68
24	E	3206	3021	43.09
24	E	3206	3021	43.09
25	E	3121	2940	10.52
25	E	3121	2940	10.52
26	E	1665	1569	1.85
26	E	1665	1569	1.85
27	E	1646	1550	0.26
27	E	1646	1550	0.26
28	E	1635	1540	2.80
28	E	1635	1540	2.80
29	E	1575	1484	24.99
29	E	1575	1484	24.99
30	E	1538	1449	13.40
30	E	1538	1449	13.40
31	E	1462	1378	23.27
31	E	1462	1378	23.27
32	E	1363	1284	19.41
32	E	1363	1284	19.41
33	E	1205	1136	10.70
33	E	1205	1136	10.70
34	E	1182	1113	24.02
34	E	1182	1113	24.02
35	E	1001	944	1.30
35	E	1001	944	1.30
36	E	867	816	2.58
36	E	867	816	2.58
37	E	506	477	1.76
37	E	506	477	1.76
38	E	343	323	0.45
38	E	343	323	0.45
39	E	230	217	0.04
39	E	230	217	0.04
40	E	92	87	0.20
40	E	92	87	0.20

Unscaled Zero Point Vibrational Energy (zpe) 48469.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 45668.3 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 MP2=FULL/6-31G*

A	B	C
0.07755	0.07755	0.04457

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.010
C2	0.332	1.353	-0.446
C3	1.005	-0.964	-0.446
C4	-1.337	-0.389	-0.446
C5	-0.295	2.425	0.432
C6	2.247	-0.957	0.432
C7	-1.952	-1.468	0.432
H8	1.419	1.466	-0.405
H9	0.045	1.498	-1.505
H10	0.560	-1.962	-0.405
H11	1.275	-0.788	-1.505
H12	-1.979	0.496	-0.405
H13	-1.320	-0.710	-1.505
H14	-1.387	2.380	0.418
H15	0.036	2.294	1.464
H16	0.000	3.421	0.090
H17	2.754	0.011	0.418
H18	1.968	-1.178	1.464
H19	2.963	-1.711	0.090
H20	-1.368	-2.391	0.418
H21	-2.004	-1.116	1.464
H22	-2.963	-1.711	0.090

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		1.4655	1.4655	1.4655	2.4787	2.4787	2.4787	2.0818	2.1305	2.0818	2.1305	2.0818	2.1305	2.7846	2.7163	3.4222	2.7846	2.7163	3.4222	2.7846	2.7163	3.4222
C2	1.4655		2.4123	2.4123	1.5213	3.1261	3.7342	1.0934	1.1062	3.3223	2.5669	2.4651	2.8467	2.1811	2.1504	2.1628	2.9008	3.5683	4.0733	4.2012	3.8989	4.5308
C3	1.4655	2.4123		2.4123	3.7342	1.5213	3.1261	2.4651	2.8467	1.0934	1.1062	3.3223	2.5669	4.2012	3.8989	4.5308	2.1811	2.1504	2.1628	2.9008	3.5683	4.0733
C4	1.4655	2.4123	2.4123		3.1261	3.7342	1.5213	3.3223	2.5669	2.4651	2.8467	1.0934	1.1062	2.9008	3.5683	4.0733	4.2012	3.8989	4.5308	2.1811	2.1504	2.1628
C5	2.4787	1.5213	3.7342	3.1261		4.2305	4.2305	2.1347	2.1736	4.5466	4.0662	2.6937	3.8247	1.0926	1.0920	1.0944	3.8891	4.3782	5.2757	4.9335	4.0645	4.9330
C6	2.4787	3.1261	1.5213	3.7342	4.2305		4.2305	2.6937	3.8247	2.1347	2.1736	4.5466	4.0662	4.9335	4.0645	4.9330	1.0926	1.0920	1.0944	3.8891	4.3782	5.2757
C7	2.4787	3.7342	3.1261	1.5213	4.2305	4.2305		4.5466	4.0662	2.6937	3.8247	2.1347	2.1736	3.8891	4.3782	5.2757	4.9335	4.0645	4.9330	1.0926	1.0920	1.0944
H8	2.0818	1.0934	2.4651	3.3223	2.1347	2.6937	4.5466		1.7604	3.5336	2.5117	3.5336	3.6667	3.0633	2.4679	2.4659	2.1397	3.2844	3.5665	4.8288	4.6772	5.4346
H9	2.1305	1.1062	2.8467	2.5669	2.1736	3.8247	4.0662	1.7604		3.6667	2.5957	2.5117	2.5957	2.5542	3.0737	2.4987	3.6403	4.4359	4.6211	4.5623	4.4546	4.6779
H10	2.0818	3.3223	1.0934	2.4651	4.5466	2.1347	2.6937	3.5336	3.6667		1.7604	3.5336	2.5117	4.8288	4.6772	5.4346	3.0633	2.4679	2.4659	2.1397	3.2844	3.5665
H11	2.1305	2.5669	1.1062	2.8467	4.0662	2.1736	3.8247	2.5117	2.5957	1.7604		3.6667	2.5957	4.5623	4.4546	4.6779	2.5542	3.0737	2.4987	3.6403	4.4359	4.6211
H12	2.0818	2.4651	3.3223	1.0934	2.6937	4.5466	2.1347	3.5336	2.5117	3.5336	3.6667		1.7604	2.1397	3.2844	3.5665	4.8288	4.6772	5.4346	3.0633	2.4679	2.4659
H13	2.1305	2.8467	2.5669	1.1062	3.8247	4.0662	2.1736	3.6667	2.5957	2.5117	2.5957	1.7604		3.6403	4.4359	4.6211	4.5623	4.4546	4.6779	2.5542	3.0737	2.4987
H14	2.7846	2.1811	4.2012	2.9008	1.0926	4.9335	3.8891	3.0633	2.5542	4.8288	4.5623	2.1397	3.6403		1.7681	1.7651	4.7708	5.0010	5.9800	4.7708	3.7005	4.3959
H15	2.7163	2.1504	3.8989	3.5683	1.0920	4.0645	4.3782	2.4679	3.0737	4.6772	4.4546	3.2844	4.4359	1.7681		1.7781	3.7005	3.9733	5.1469	5.0010	3.9733	5.1883
H16	3.4222	2.1628	4.5308	4.0733	1.0944	4.9330	5.2757	2.4659	2.4987	5.4346	4.6779	3.5665	4.6211	1.7651	1.7781		4.3959	5.1883	5.9259	5.9800	5.1469	5.9259
H17	2.7846	2.9008	2.1811	4.2012	3.8891	1.0926	4.9335	2.1397	3.6403	3.0633	2.5542	4.8288	4.5623	4.7708	3.7005	4.3959		1.7681	1.7651	4.7708	5.0010	5.9800
H18	2.7163	3.5683	2.1504	3.8989	4.3782	1.0920	4.0645	3.2844	4.4359	2.4679	3.0737	4.6772	4.4546	5.0010	3.9733	5.1883	1.7681		1.7781	3.7005	3.9733	5.1469
H19	3.4222	4.0733	2.1628	4.5308	5.2757	1.0944	4.9330	3.5665	4.6211	2.4659	2.4987	5.4346	4.6779	5.9800	5.1469	5.9259	1.7651	1.7781		4.3959	5.1883	5.9259
H20	2.7846	4.2012	2.9008	2.1811	4.9335	3.8891	1.0926	4.8288	4.5623	2.1397	3.6403	3.0633	2.5542	4.7708	5.0010	5.9800	4.7708	3.7005	4.3959		1.7681	1.7651
H21	2.7163	3.8989	3.5683	2.1504	4.0645	4.3782	1.0920	4.6772	4.4546	3.2844	4.4359	2.4679	3.0737	3.7005	3.9733	5.1469	5.0010	3.9733	5.1883	1.7681		1.7781
H22	3.4222	4.5308	4.0733	2.1628	4.9330	5.2757	1.0944	5.4346	4.6779	3.5665	4.6211	2.4659	2.4987	4.3959	5.1883	5.9259	5.9800	5.1469	5.9259	1.7651	1.7781

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.800	N1	C2	H8	108.377
N1	C2	H9	111.146	N1	C3	C6	112.800
N1	C3	H10	108.377	N1	C3	H11	111.146
N1	C4	C7	112.800	N1	C4	H12	108.377
N1	C4	H13	111.146	C2	N1	C3	112.490
C2	N1	C4	112.490	C2	C5	H14	112.280
C2	C5	H15	110.097	C2	C5	H16	110.381
C3	N1	C4	112.490	C3	C6	H17	112.280
C3	C6	H18	110.097	C3	C6	H19	110.381
C4	C7	H20	112.280	C4	C7	H21	110.097
C4	C7	H22	110.381	C5	C2	H8	108.031
C5	C2	H9	110.094	C6	C3	H10	108.031
C6	C3	H11	110.094	C7	C4	H12	108.031
C7	C4	H13	110.094	H8	C2	H9	106.105
H10	C3	H11	106.105	H12	C4	H13	106.105
H14	C5	H15	107.873	H14	C5	H16	107.531
H15	C5	H16	108.557	H17	C6	H18	107.873
H17	C6	H19	107.531	H18	C6	H19	108.557
H20	C7	H21	107.873	H20	C7	H22	107.531
H21	C7	H22	108.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)