CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-289.440893
Energy at 298.15K	-289.458094
HF Energy	-288.763954
Nuclear repulsion energy	332.885171

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 MP2=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3016	38.20
2	A	3159	2995	2.93
3	A	3134	2971	1.99
4	A	3092	2931	2.61
5	A	2993	2837	144.86
6	A	1612	1528	7.02
7	A	1594	1511	2.51
8	A	1587	1504	0.30
9	A	1488	1410	5.65
10	A	1463	1387	10.70
11	A	1369	1297	1.22
12	A	1220	1157	7.34
13	A	1129	1070	3.76
14	A	1007	955	1.21
15	A	853	809	1.18
16	A	711	674	11.41
17	A	429	407	4.84
18	A	314	298	1.55
19	A	190	180	0.94
20	A	87	83	0.02
21	E	3183	3018	22.00
21	E	3183	3018	22.00
22	E	3164	2999	44.21
22	E	3164	2999	44.21
23	E	3131	2969	18.82
23	E	3131	2969	18.82
24	E	3092	2931	19.92
24	E	3092	2931	19.92
25	E	2988	2832	9.31
25	E	2988	2832	9.31
26	E	1610	1526	3.58
26	E	1610	1526	3.58
27	E	1600	1517	2.99
27	E	1600	1517	2.99
28	E	1587	1505	1.78
28	E	1587	1505	1.78
29	E	1486	1409	7.58
29	E	1486	1409	7.58
30	E	1438	1364	10.20
30	E	1438	1364	10.20
31	E	1372	1301	16.96
31	E	1372	1301	16.96
32	E	1265	1200	13.91
32	E	1265	1200	13.91
33	E	1143	1083	3.77
33	E	1143	1083	3.77
34	E	1074	1018	31.10
34	E	1074	1018	31.10
35	E	934	885	0.66
35	E	934	885	0.66
36	E	840	796	4.38
36	E	840	796	4.38
37	E	473	449	3.96
37	E	473	449	3.96
38	E	307	291	0.98
38	E	307	291	0.98
39	E	230	218	0.01
39	E	230	218	0.01
40	E	89	84	0.35
40	E	89	84	0.35

Unscaled Zero Point Vibrational Energy (zpe) 46310.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 43901.9 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/3-21G*

A	B	C
0.07564	0.07564	0.04326

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.018
C2	0.354	1.384	-0.447
C3	1.021	-0.998	-0.447
C4	-1.375	-0.386	-0.447
C5	-0.335	2.453	0.428
C6	2.292	-0.937	0.428
C7	-1.957	-1.516	0.428
H8	1.437	1.496	-0.346
H9	0.105	1.531	-1.515
H10	0.577	-1.993	-0.346
H11	1.274	-0.856	-1.515
H12	-2.014	0.497	-0.346
H13	-1.379	-0.675	-1.515
H14	-1.423	2.414	0.326
H15	-0.075	2.271	1.474
H16	0.000	3.456	0.138
H17	2.802	0.026	0.326
H18	2.004	-1.070	1.474
H19	2.993	-1.728	0.138
H20	-1.379	-2.439	0.326
H21	-1.929	-1.201	1.474
H22	-2.993	-1.728	0.138

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		1.5020	1.5020	1.5020	2.5094	2.5094	2.5094	2.1063	2.1691	2.1063	2.1691	2.1063	2.1691	2.8188	2.6983	3.4577	2.8188	2.6983	3.4577	2.8188	2.6983	3.4577
C2	1.5020		2.4735	2.4735	1.5437	3.1474	3.8097	1.0943	1.1057	3.3853	2.6464	2.5306	2.8942	2.1943	2.1591	2.1821	2.9045	3.5264	4.1218	4.2676	3.9470	4.6066
C3	1.5020	2.4735		2.4735	3.8097	1.5437	3.1474	2.5306	2.8942	1.0943	1.1057	3.3853	2.6464	4.2676	3.9470	4.6066	2.1943	2.1591	2.1821	2.9045	3.5264	4.1218
C4	1.5020	2.4735	2.4735		3.1474	3.8097	1.5437	3.3853	2.6464	2.5306	2.8942	1.0943	1.1057	2.9045	3.5264	4.1218	4.2676	3.9470	4.6066	2.1943	2.1591	2.1821
C5	2.5094	1.5437	3.8097	3.1474		4.2881	4.2881	2.1572	2.1943	4.6038	4.1607	2.6920	3.8270	1.0938	1.0930	1.0958	3.9674	4.3562	5.3511	5.0035	4.1213	4.9626
C6	2.5094	3.1474	1.5437	3.8097	4.2881		4.2881	2.6920	3.8270	2.1572	2.1943	4.6038	4.1607	5.0035	4.1213	4.9626	1.0938	1.0930	1.0958	3.9674	4.3562	5.3511
C7	2.5094	3.8097	3.1474	1.5437	4.2881	4.2881		4.6038	4.1607	2.6920	3.8270	2.1572	2.1943	3.9674	4.3562	5.3511	5.0035	4.1213	4.9626	1.0938	1.0930	1.0958
H8	2.1063	1.0943	2.5306	3.3853	2.1572	2.6920	4.6038		1.7727	3.5934	2.6319	3.5934	3.7427	3.0780	2.4898	2.4779	2.1156	3.1965	3.6122	4.8855	4.6813	5.5002
H9	2.1691	1.1057	2.8942	2.6464	2.1943	3.8270	4.1607	1.7727		3.7427	2.6585	2.6319	2.6585	2.5495	3.0837	2.5390	3.5955	4.3937	4.6577	4.6209	4.5309	4.7905
H10	2.1063	3.3853	1.0943	2.5306	4.6038	2.1572	2.6920	3.5934	3.7427		1.7727	3.5934	2.6319	4.8855	4.6813	5.5002	3.0780	2.4898	2.4779	2.1156	3.1965	3.6122
H11	2.1691	2.6464	1.1057	2.8942	4.1607	2.1943	3.8270	2.6319	2.6585	1.7727		3.7427	2.6585	4.6209	4.5309	4.7905	2.5495	3.0837	2.5390	3.5955	4.3937	4.6577
H12	2.1063	2.5306	3.3853	1.0943	2.6920	4.6038	2.1572	3.5934	2.6319	3.5934	3.7427		1.7727	2.1156	3.1965	3.6122	4.8855	4.6813	5.5002	3.0780	2.4898	2.4779
H13	2.1691	2.8942	2.6464	1.1057	3.8270	4.1607	2.1943	3.7427	2.6585	2.6319	2.6585	1.7727		3.5955	4.3937	4.6577	4.6209	4.5309	4.7905	2.5495	3.0837	2.5390
H14	2.8188	2.1943	4.2676	2.9045	1.0938	5.0035	3.9674	3.0780	2.5495	4.8855	4.6209	2.1156	3.5955		1.7760	1.7737	4.8531	5.0200	6.0568	4.8531	3.8259	4.4329
H15	2.6983	2.1591	3.9470	3.5264	1.0930	4.1213	4.3562	2.4898	3.0837	4.6813	4.5309	3.1965	4.3937	1.7760		1.7867	3.8259	3.9353	5.2139	5.0200	3.9353	5.1265
H16	3.4577	2.1821	4.6066	4.1218	1.0958	4.9626	5.3511	2.4779	2.5390	5.5002	4.7905	3.6122	4.6577	1.7737	1.7867		4.4329	5.1265	5.9853	6.0568	5.2139	5.9853
H17	2.8188	2.9045	2.1943	4.2676	3.9674	1.0938	5.0035	2.1156	3.5955	3.0780	2.5495	4.8855	4.6209	4.8531	3.8259	4.4329		1.7760	1.7737	4.8531	5.0200	6.0568
H18	2.6983	3.5264	2.1591	3.9470	4.3562	1.0930	4.1213	3.1965	4.3937	2.4898	3.0837	4.6813	4.5309	5.0200	3.9353	5.1265	1.7760		1.7867	3.8259	3.9353	5.2139
H19	3.4577	4.1218	2.1821	4.6066	5.3511	1.0958	4.9626	3.6122	4.6577	2.4779	2.5390	5.5002	4.7905	6.0568	5.2139	5.9853	1.7737	1.7867		4.4329	5.1265	5.9853
H20	2.8188	4.2676	2.9045	2.1943	5.0035	3.9674	1.0938	4.8855	4.6209	2.1156	3.5955	3.0780	2.5495	4.8531	5.0200	6.0568	4.8531	3.8259	4.4329		1.7760	1.7737
H21	2.6983	3.9470	3.5264	2.1591	4.1213	4.3562	1.0930	4.6813	4.5309	3.1965	4.3937	2.4898	3.0837	3.8259	3.9353	5.2139	5.0200	3.9353	5.1265	1.7760		1.7867
H22	3.4577	4.6066	4.1218	2.1821	4.9626	5.3511	1.0958	5.5002	4.7905	3.6122	4.6577	2.4779	2.5390	4.4329	5.1265	5.9853	6.0568	5.2139	5.9853	1.7737	1.7867

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	110.948	N1	C2	H8	107.402
N1	C2	H9	111.669	N1	C3	C6	110.948
N1	C3	H10	107.402	N1	C3	H11	111.669
N1	C4	C7	110.948	N1	C4	H12	107.402
N1	C4	H13	111.669	C2	N1	C3	110.848
C2	N1	C4	110.848	C2	C5	H14	111.461
C2	C5	H15	108.740	C2	C5	H16	110.371
C3	N1	C4	110.848	C3	C6	H17	111.461
C3	C6	H18	108.740	C3	C6	H19	110.371
C4	C7	H20	111.461	C4	C7	H21	108.740
C4	C7	H22	110.371	C5	C2	H8	108.524
C5	C2	H9	110.750	C6	C3	H10	108.524
C6	C3	H11	110.750	C7	C4	H12	108.524
C7	C4	H13	110.750	H8	C2	H9	107.373
H10	C3	H11	107.372	H12	C4	H13	107.373
H14	C5	H15	108.608	H14	C5	H16	108.194
H15	C5	H16	109.431	H17	C6	H18	108.608
H17	C6	H19	108.194	H18	C6	H19	109.431
H20	C7	H21	108.608	H20	C7	H22	108.194
H21	C7	H22	109.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)