CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-291.529930
Energy at 298.15K	-291.547237
HF Energy	-290.392155
Nuclear repulsion energy	335.128104

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3027	42.82
2	A	3153	3016	5.16
3	A	3123	2987	1.05
4	A	3070	2937	7.38
5	A	2982	2853	176.54
6	A	1520	1454	8.89
7	A	1494	1429	0.29
8	A	1488	1424	2.43
9	A	1441	1379	13.82
10	A	1408	1347	0.03
11	A	1328	1270	5.54
12	A	1185	1134	10.00
13	A	1100	1053	0.88
14	A	1060	1014	8.31
15	A	823	787	0.54
16	A	769	736	10.11
17	A	454	434	3.70
18	A	309	295	0.75
19	A	200	191	0.35
20	A	103	99	0.02
21	E	3166	3029	32.99
21	E	3166	3029	32.99
22	E	3155	3019	45.35
22	E	3155	3019	45.35
23	E	3121	2986	23.41
23	E	3121	2986	23.41
24	E	3070	2937	27.11
24	E	3070	2937	27.11
25	E	2972	2844	10.87
25	E	2972	2844	10.87
26	E	1514	1449	2.67
26	E	1514	1449	2.67
27	E	1501	1436	0.96
27	E	1501	1436	0.96
28	E	1489	1424	2.15
28	E	1489	1424	2.15
29	E	1436	1374	27.11
29	E	1436	1374	27.11
30	E	1401	1340	6.02
30	E	1401	1340	6.02
31	E	1341	1282	23.34
31	E	1341	1282	23.34
32	E	1259	1204	16.48
32	E	1259	1204	16.48
33	E	1125	1077	16.02
33	E	1125	1077	16.02
34	E	1108	1060	3.94
34	E	1108	1060	3.94
35	E	948	907	1.68
35	E	948	907	1.68
36	E	807	772	2.01
36	E	807	772	2.01
37	E	480	459	1.81
37	E	480	459	1.81
38	E	321	307	0.48
38	E	321	307	0.48
39	E	221	211	0.04
39	E	221	211	0.04
40	E	95	91	0.18
40	E	95	91	0.18

Unscaled Zero Point Vibrational Energy (zpe) 45615.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43640.2 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 CCD/cc-pVDZ

A	B	C
0.07660	0.07660	0.04410

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.003
C2	0.328	1.359	-0.451
C3	1.013	-0.963	-0.451
C4	-1.341	-0.396	-0.451
C5	-0.298	2.438	0.438
C6	2.260	-0.961	0.438
C7	-1.962	-1.477	0.438
H8	1.424	1.476	-0.418
H9	0.029	1.511	-1.516
H10	0.566	-1.972	-0.418
H11	1.294	-0.781	-1.516
H12	-1.991	0.495	-0.418
H13	-1.323	-0.730	-1.516
H14	-1.401	2.394	0.429
H15	0.038	2.306	1.481
H16	0.000	3.444	0.093
H17	2.774	0.016	0.429
H18	1.978	-1.186	1.481
H19	2.983	-1.722	0.093
H20	-1.373	-2.411	0.429
H21	-2.016	-1.120	1.481
H22	-2.983	-1.722	0.093

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		1.4698	1.4698	1.4698	2.4940	2.4940	2.4940	2.0943	2.1428	2.0943	2.1428	2.0943	2.1428	2.8065	2.7391	3.4454	2.8065	2.7391	3.4454	2.8065	2.7391	3.4454
C2	1.4698		2.4210	2.4210	1.5316	3.1474	3.7516	1.1037	1.1162	3.3393	2.5779	2.4741	2.8674	2.1987	2.1713	2.1798	2.9260	3.5963	4.1034	4.2277	3.9205	4.5548
C3	1.4698	2.4210		2.4210	3.7516	1.5316	3.1474	2.4741	2.8674	1.1037	1.1162	3.3393	2.5779	4.2277	3.9205	4.5548	2.1987	2.1713	2.1798	2.9260	3.5963	4.1034
C4	1.4698	2.4210	2.4210		3.1474	3.7516	1.5316	3.3393	2.5779	2.4741	2.8674	1.1037	1.1162	2.9260	3.5963	4.1034	4.2277	3.9205	4.5548	2.1987	2.1713	2.1798
C5	2.4940	1.5316	3.7516	3.1474		4.2536	4.2536	2.1503	2.1872	4.5742	4.0878	2.7149	3.8605	1.1042	1.1039	1.1051	3.9115	4.4044	5.3091	4.9660	4.0861	4.9630
C6	2.4940	3.1474	1.5316	3.7516	4.2536		4.2536	2.7149	3.8605	2.1503	2.1872	4.5742	4.0878	4.9660	4.0861	4.9630	1.1042	1.1039	1.1051	3.9115	4.4044	5.3091
C7	2.4940	3.7516	3.1474	1.5316	4.2536	4.2536		4.5742	4.0878	2.7149	3.8605	2.1503	2.1872	3.9115	4.4044	5.3091	4.9660	4.0861	4.9630	1.1042	1.1039	1.1051
H8	2.0943	1.1037	2.4741	3.3393	2.1503	2.7149	4.5742		1.7756	3.5533	2.5133	3.5533	3.6909	3.0893	2.4935	2.4824	2.1609	3.3168	3.5943	4.8631	4.7100	5.4694
H9	2.1428	1.1162	2.8674	2.5779	2.1872	3.8605	4.0878	1.7756		3.6909	2.6175	2.5133	2.6175	2.5704	3.1007	2.5150	3.6807	4.4780	4.6650	4.5962	4.4818	4.7023
H10	2.0943	3.3393	1.1037	2.4741	4.5742	2.1503	2.7149	3.5533	3.6909		1.7756	3.5533	2.5133	4.8631	4.7100	5.4694	3.0893	2.4935	2.4824	2.1609	3.3168	3.5943
H11	2.1428	2.5779	1.1162	2.8674	4.0878	2.1872	3.8605	2.5133	2.6175	1.7756		3.6909	2.6175	4.5962	4.4818	4.7023	2.5704	3.1007	2.5150	3.6807	4.4780	4.6650
H12	2.0943	2.4741	3.3393	1.1037	2.7149	4.5742	2.1503	3.5533	2.5133	3.5533	3.6909		1.7756	2.1609	3.3168	3.5943	4.8631	4.7100	5.4694	3.0893	2.4935	2.4824
H13	2.1428	2.8674	2.5779	1.1162	3.8605	4.0878	2.1872	3.6909	2.6175	2.5133	2.6175	1.7756		3.6807	4.4780	4.6650	4.5962	4.4818	4.7023	2.5704	3.1007	2.5150
H14	2.8065	2.1987	4.2277	2.9260	1.1042	4.9660	3.9115	3.0893	2.5704	4.8631	4.5962	2.1609	3.6807		1.7855	1.7829	4.8049	5.0343	6.0230	4.8049	3.7196	4.4225
H15	2.7391	2.1713	3.9205	3.5963	1.1039	4.0861	4.4044	2.4935	3.1007	4.7100	4.4818	3.3168	4.4780	1.7855		1.7961	3.7196	3.9944	5.1792	5.0343	3.9944	5.2230
H16	3.4454	2.1798	4.5548	4.1034	1.1051	4.9630	5.3091	2.4824	2.5150	5.4694	4.7023	3.5943	4.6650	1.7829	1.7961		4.4225	5.2230	5.9656	6.0230	5.1792	5.9656
H17	2.8065	2.9260	2.1987	4.2277	3.9115	1.1042	4.9660	2.1609	3.6807	3.0893	2.5704	4.8631	4.5962	4.8049	3.7196	4.4225		1.7855	1.7829	4.8049	5.0343	6.0230
H18	2.7391	3.5963	2.1713	3.9205	4.4044	1.1039	4.0861	3.3168	4.4780	2.4935	3.1007	4.7100	4.4818	5.0343	3.9944	5.2230	1.7855		1.7961	3.7196	3.9944	5.1792
H19	3.4454	4.1034	2.1798	4.5548	5.3091	1.1051	4.9630	3.5943	4.6650	2.4824	2.5150	5.4694	4.7023	6.0230	5.1792	5.9656	1.7829	1.7961		4.4225	5.2230	5.9656
H20	2.8065	4.2277	2.9260	2.1987	4.9660	3.9115	1.1042	4.8631	4.5962	2.1609	3.6807	3.0893	2.5704	4.8049	5.0343	6.0230	4.8049	3.7196	4.4225		1.7855	1.7829
H21	2.7391	3.9205	3.5963	2.1713	4.0861	4.4044	1.1039	4.7100	4.4818	3.3168	4.4780	2.4935	3.1007	3.7196	3.9944	5.1792	5.0343	3.9944	5.2230	1.7855		1.7961
H22	3.4454	4.5548	4.1034	2.1798	4.9630	5.3091	1.1051	5.4694	4.7023	3.5943	4.6650	2.4824	2.5150	4.4225	5.2230	5.9656	6.0230	5.1792	5.9656	1.7829	1.7961

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.380	N1	C2	H8	108.096
N1	C2	H9	111.181	N1	C3	C6	112.380
N1	C3	H10	108.096	N1	C3	H11	111.181
N1	C4	C7	112.380	N1	C4	H12	108.096
N1	C4	H13	111.181	C2	N1	C3	110.894
C2	N1	C4	110.894	C2	C5	H14	112.044
C2	C5	H15	109.887	C2	C5	H16	110.482
C3	N1	C4	110.894	C3	C6	H17	112.044
C3	C6	H18	109.887	C3	C6	H19	110.482
C4	C7	H20	112.044	C4	C7	H21	109.887
C4	C7	H22	110.482	C5	C2	H8	108.275
C5	C2	H9	110.410	C6	C3	H10	108.275
C6	C3	H11	110.410	C7	C4	H12	108.275
C7	C4	H13	110.410	H8	C2	H9	106.237
H10	C3	H11	106.237	H12	C4	H13	106.237
H14	C5	H15	107.923	H14	C5	H16	107.608
H15	C5	H16	108.795	H17	C6	H18	107.923
H17	C6	H19	107.608	H18	C6	H19	108.795
H20	C7	H21	107.922	H20	C7	H22	107.608
H21	C7	H22	108.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CCD/cc-pVDZ

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)