CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-289.429010
Energy at 298.15K	-289.446211
HF Energy	-288.763860
Nuclear repulsion energy	332.819306

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3026	38.50
2	A	3159	3005	2.85
3	A	3133	2980	2.00
4	A	3091	2941	2.59
5	A	2993	2847	144.72
6	A	1612	1534	6.99
7	A	1594	1517	2.46
8	A	1587	1510	0.30
9	A	1487	1415	5.64
10	A	1463	1391	10.68
11	A	1368	1302	1.19
12	A	1220	1160	7.30
13	A	1129	1074	3.74
14	A	1007	958	1.19
15	A	853	811	1.18
16	A	711	676	11.38
17	A	429	408	4.82
18	A	314	299	1.54
19	A	190	181	0.93
20	A	88	84	0.02
21	E	3183	3028	21.69
21	E	3183	3028	21.69
22	E	3163	3009	44.68
22	E	3163	3009	44.68
23	E	3131	2978	19.09
23	E	3131	2978	19.09
24	E	3091	2941	19.95
24	E	3091	2941	19.95
25	E	2988	2843	9.26
25	E	2988	2843	9.26
26	E	1610	1531	3.53
26	E	1610	1531	3.53
27	E	1600	1522	2.99
27	E	1600	1522	2.99
28	E	1587	1510	1.77
28	E	1587	1510	1.77
29	E	1486	1413	7.54
29	E	1486	1413	7.54
30	E	1438	1368	10.26
30	E	1438	1368	10.26
31	E	1372	1305	16.85
31	E	1372	1305	16.85
32	E	1265	1203	13.82
32	E	1265	1203	13.82
33	E	1142	1087	3.69
33	E	1142	1087	3.69
34	E	1072	1020	31.19
34	E	1072	1020	31.19
35	E	933	888	0.67
35	E	933	888	0.67
36	E	840	799	4.41
36	E	840	799	4.41
37	E	473	450	3.95
37	E	473	450	3.95
38	E	307	292	0.98
38	E	307	292	0.98
39	E	230	219	0.01
39	E	230	219	0.01
40	E	89	85	0.34
40	E	89	85	0.34

Unscaled Zero Point Vibrational Energy (zpe) 46302.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 44047.3 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 MP2/3-21G*

A	B	C
0.07561	0.07561	0.04326

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

Geometric Data calculated at MP2/3-21G*

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	-0.448
C3	1.022	-0.998	-0.448
C4	-1.375	-0.386	-0.448
C5	-0.333	2.453	0.428
C6	2.291	-0.938	0.428
C7	-1.958	-1.515	0.428
H8	1.438	1.496	-0.348
H9	0.103	1.532	-1.515
H10	0.576	-1.993	-0.348
H11	1.275	-0.855	-1.515
H12	-2.014	0.497	-0.348
H13	-1.378	-0.676	-1.515
H14	-1.422	2.413	0.329
H15	-0.071	2.271	1.474
H16	0.000	3.456	0.138
H17	2.801	0.025	0.329
H18	2.003	-1.074	1.474
H19	2.993	-1.728	0.138
H20	-1.378	-2.438	0.329
H21	-1.931	-1.197	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		1.5026	1.5026	1.5026	2.5096	2.5096	2.5096	2.1070	2.1696	2.1070	2.1696	2.1070	2.1696	2.8179	2.6987	3.4583	2.8179	2.6987	3.4583	2.8179	2.6987	3.4583
C2	1.5026		2.4741	2.4741	1.5440	3.1486	3.8103	1.0945	1.1057	3.3859	2.6457	2.5306	2.8953	2.1946	2.1593	2.1824	2.9046	3.5290	4.1224	4.2675	3.9471	4.6076
C3	1.5026	2.4741		2.4741	3.8103	1.5440	3.1486	2.5306	2.8953	1.0945	1.1057	3.3859	2.6457	4.2675	3.9471	4.6076	2.1946	2.1593	2.1824	2.9046	3.5290	4.1224
C4	1.5026	2.4741	2.4741		3.1486	3.8103	1.5440	3.3859	2.6457	2.5306	2.8953	1.0945	1.1057	2.9046	3.5290	4.1224	4.2675	3.9471	4.6076	2.1946	2.1593	2.1824
C5	2.5096	1.5440	3.8103	3.1486		4.2883	4.2883	2.1581	2.1947	4.6046	4.1604	2.6935	3.8293	1.0940	1.0931	1.0960	3.9657	4.3579	5.3510	5.0026	4.1201	4.9642
C6	2.5096	3.1486	1.5440	3.8103	4.2883		4.2883	2.6935	3.8293	2.1581	2.1947	4.6046	4.1604	5.0026	4.1201	4.9642	1.0940	1.0931	1.0960	3.9657	4.3579	5.3510
C7	2.5096	3.8103	3.1486	1.5440	4.2883	4.2883		4.6046	4.1604	2.6935	3.8293	2.1581	2.1947	3.9657	4.3579	5.3510	5.0026	4.1201	4.9642	1.0940	1.0931	1.0960
H8	2.1070	1.0945	2.5306	3.3859	2.1581	2.6935	4.6046		1.7731	3.5938	2.6296	3.5938	3.7429	3.0789	2.4900	2.4794	2.1162	3.2004	3.6123	4.8852	4.6826	5.5013
H9	2.1696	1.1057	2.8953	2.6457	2.1947	3.8293	4.1604	1.7731		3.7429	2.6589	2.6296	2.6589	2.5501	3.0840	2.5391	3.5980	4.3966	4.6594	4.6209	4.5299	4.7901
H10	2.1070	3.3859	1.0945	2.5306	4.6046	2.1581	2.6935	3.5938	3.7429		1.7731	3.5938	2.6296	4.8852	4.6826	5.5013	3.0789	2.4900	2.4794	2.1162	3.2004	3.6123
H11	2.1696	2.6457	1.1057	2.8953	4.1604	2.1947	3.8293	2.6296	2.6589	1.7731		3.7429	2.6589	4.6209	4.5299	4.7901	2.5501	3.0840	2.5391	3.5980	4.3966	4.6594
H12	2.1070	2.5306	3.3859	1.0945	2.6935	4.6046	2.1581	3.5938	2.6296	3.5938	3.7429		1.7731	2.1162	3.2004	3.6123	4.8852	4.6826	5.5013	3.0789	2.4900	2.4794
H13	2.1696	2.8953	2.6457	1.1057	3.8293	4.1604	2.1947	3.7429	2.6589	2.6296	2.6589	1.7731		3.5980	4.3966	4.6594	4.6209	4.5299	4.7901	2.5501	3.0840	2.5391
H14	2.8179	2.1946	4.2675	2.9046	1.0940	5.0026	3.9657	3.0789	2.5501	4.8852	4.6209	2.1162	3.5980		1.7762	1.7741	4.8509	5.0196	6.0562	4.8509	3.8215	4.4330
H15	2.6987	2.1593	3.9471	3.5290	1.0931	4.1201	4.3579	2.4900	3.0840	4.6826	4.5299	3.2004	4.3966	1.7762		1.7870	3.8215	3.9360	5.2126	5.0196	3.9360	5.1300
H16	3.4583	2.1824	4.6076	4.1224	1.0960	4.9642	5.3510	2.4794	2.5391	5.5013	4.7901	3.6123	4.6594	1.7741	1.7870		4.4330	5.1300	5.9863	6.0562	5.2126	5.9863
H17	2.8179	2.9046	2.1946	4.2675	3.9657	1.0940	5.0026	2.1162	3.5980	3.0789	2.5501	4.8852	4.6209	4.8509	3.8215	4.4330		1.7762	1.7741	4.8509	5.0196	6.0562
H18	2.6987	3.5290	2.1593	3.9471	4.3579	1.0931	4.1201	3.2004	4.3966	2.4900	3.0840	4.6826	4.5299	5.0196	3.9360	5.1300	1.7762		1.7870	3.8215	3.9360	5.2126
H19	3.4583	4.1224	2.1824	4.6076	5.3510	1.0960	4.9642	3.6123	4.6594	2.4794	2.5391	5.5013	4.7901	6.0562	5.2126	5.9863	1.7741	1.7870		4.4330	5.1300	5.9863
H20	2.8179	4.2675	2.9046	2.1946	5.0026	3.9657	1.0940	4.8852	4.6209	2.1162	3.5980	3.0789	2.5501	4.8509	5.0196	6.0562	4.8509	3.8215	4.4330		1.7762	1.7741
H21	2.6987	3.9471	3.5290	2.1593	4.1201	4.3579	1.0931	4.6826	4.5299	3.2004	4.3966	2.4900	3.0840	3.8215	3.9360	5.2126	5.0196	3.9360	5.1300	1.7762		1.7870
H22	3.4583	4.6076	4.1224	2.1824	4.9642	5.3510	1.0960	5.5013	4.7901	3.6123	4.6594	2.4794	2.5391	4.4330	5.1300	5.9863	6.0562	5.2126	5.9863	1.7741	1.7870

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	110.910	N1	C2	H8	107.402
N1	C2	H9	111.658	N1	C3	C6	110.910
N1	C3	H10	107.401	N1	C3	H11	111.658
N1	C4	C7	110.910	N1	C4	H12	107.402
N1	C4	H13	111.658	C2	N1	C3	110.826
C2	N1	C4	110.826	C2	C5	H14	111.448
C2	C5	H15	108.726	C2	C5	H16	110.367
C3	N1	C4	110.826	C3	C6	H17	111.448
C3	C6	H18	108.726	C3	C6	H19	110.367
C4	C7	H20	111.448	C4	C7	H21	108.726
C4	C7	H22	110.367	C5	C2	H8	108.557
C5	C2	H9	110.750	C6	C3	H10	108.557
C6	C3	H11	110.750	C7	C4	H12	108.557
C7	C4	H13	110.750	H8	C2	H9	107.392
H10	C3	H11	107.392	H12	C4	H13	107.392
H14	C5	H15	108.611	H14	C5	H16	108.212
H15	C5	H16	109.442	H17	C6	H18	108.611
H17	C6	H19	108.212	H18	C6	H19	109.442
H20	C7	H21	108.611	H20	C7	H22	108.212
H21	C7	H22	109.442

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)