CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G

	hartrees
Energy at 0K	-289.368122
Energy at 298.15K	-289.385459
HF Energy	-288.766292
Nuclear repulsion energy	334.484954

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 CISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3034	44.05
2	A	3202	3014	3.58
3	A	3192	3004	0.88
4	A	3143	2959	2.67
5	A	3059	2879	149.00
6	A	1640	1544	8.09
7	A	1620	1525	0.73
8	A	1616	1521	1.53
9	A	1522	1433	6.25
10	A	1504	1416	10.85
11	A	1403	1320	1.90
12	A	1247	1174	9.61
13	A	1159	1091	4.73
14	A	1032	971	0.98
15	A	867	816	0.92
16	A	746	702	11.81
17	A	439	414	5.92
18	A	316	297	1.80
19	A	190	178	1.16
20	A	83	78	0.01
21	E	3226	3037	35.38
21	E	3226	3037	35.38
22	E	3209	3021	44.07
22	E	3209	3021	44.07
23	E	3184	2997	16.16
23	E	3184	2997	16.16
24	E	3142	2958	23.70
24	E	3142	2958	23.70
25	E	3051	2872	8.77
25	E	3051	2872	8.77
26	E	1635	1539	5.38
26	E	1635	1539	5.38
27	E	1629	1534	0.48
27	E	1629	1534	0.48
28	E	1615	1521	3.50
28	E	1615	1521	3.50
29	E	1520	1431	8.49
29	E	1520	1431	8.49
30	E	1482	1395	10.57
30	E	1482	1395	10.57
31	E	1409	1327	18.85
31	E	1409	1327	18.85
32	E	1308	1231	17.68
32	E	1308	1231	17.68
33	E	1172	1103	5.56
33	E	1172	1103	5.56
34	E	1116	1051	30.29
34	E	1116	1051	30.29
35	E	958	902	0.25
35	E	958	902	0.25
36	E	856	806	4.30
36	E	856	806	4.30
37	E	485	457	3.66
37	E	485	457	3.66
38	E	315	297	0.96
38	E	315	297	0.96
39	E	229	215	0.01
39	E	229	215	0.01
40	E	85	80	0.34
40	E	85	80	0.34

Unscaled Zero Point Vibrational Energy (zpe) 47226.0 cm^-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 44453.8 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 CISD/3-21G

A	B	C
0.07622	0.07622	0.04393

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

Geometric Data calculated at CISD/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.033
C2	-0.343	1.382	0.459
C3	-1.025	-0.988	0.459
C4	1.369	-0.394	0.459
C5	0.327	2.430	-0.449
C6	-2.268	-0.932	-0.449
C7	1.941	-1.498	-0.449
H8	-1.423	1.496	0.375
H9	-0.079	1.557	1.512
H10	-0.584	-1.980	0.375
H11	-1.309	-0.847	1.512
H12	2.007	0.484	0.375
H13	1.388	-0.710	1.512
H14	1.413	2.393	-0.368
H15	0.051	2.229	-1.482
H16	0.000	3.435	-0.176
H17	-2.779	0.027	-0.368
H18	-1.955	-1.071	-1.482
H19	-2.974	-1.717	-0.176
H20	1.366	-2.420	-0.368
H21	1.905	-1.158	-1.482
H22	2.974	-1.717	-0.176

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		1.4866	1.4866	1.4866	2.4986	2.4986	2.4986	2.0931	2.1492	2.0931	2.1492	2.0931	2.1492	2.8078	2.6952	3.4410	2.8078	2.6952	3.4410	2.8078	2.6952	3.4410
C2	1.4866		2.4666	2.4666	1.5399	3.1434	3.7865	1.0888	1.0995	3.3722	2.6475	2.5177	2.9127	2.1889	2.1542	2.1759	2.9072	3.5189	4.1149	4.2501	3.9085	4.5846
C3	1.4866	2.4666		2.4666	3.7865	1.5399	3.1434	2.5177	2.9127	1.0888	1.0995	3.3722	2.6475	4.2501	3.9085	4.5846	2.1889	2.1542	2.1759	2.9072	3.5189	4.1149
C4	1.4866	2.4666	2.4666		3.1434	3.7865	1.5399	3.3722	2.6475	2.5177	2.9127	1.0888	1.0995	2.9072	3.5189	4.1149	4.2501	3.9085	4.5846	2.1889	2.1542	2.1759
C5	2.4986	1.5399	3.7865	3.1434		4.2466	4.2466	2.1479	2.1840	4.5783	4.1543	2.6994	3.8509	1.0895	1.0888	1.0912	3.9277	4.3048	5.3079	4.9608	4.0536	4.9277
C6	2.4986	3.1434	1.5399	3.7865	4.2466		4.2466	2.6994	3.8509	2.1479	2.1840	4.5783	4.1543	4.9608	4.0536	4.9277	1.0895	1.0888	1.0912	3.9277	4.3048	5.3079
C7	2.4986	3.7865	3.1434	1.5399	4.2466	4.2466		4.5783	4.1543	2.6994	3.8509	2.1479	2.1840	3.9277	4.3048	5.3079	4.9608	4.0536	4.9277	1.0895	1.0888	1.0912
H8	2.0931	1.0888	2.5177	3.3722	2.1479	2.6994	4.5783		1.7613	3.5765	2.6068	3.5765	3.7500	3.0659	2.4816	2.4671	2.1329	3.2127	3.6108	4.8651	4.6444	5.4744
H9	2.1492	1.0995	2.9127	2.6475	2.1840	3.8509	4.1543	1.7613		3.7500	2.7006	2.6068	2.7006	2.5414	3.0712	2.5259	3.6284	4.4035	4.6857	4.6305	4.5025	4.7849
H10	2.0931	3.3722	1.0888	2.5177	4.5783	2.1479	2.6994	3.5765	3.7500		1.7613	3.5765	2.6068	4.8651	4.6444	5.4744	3.0659	2.4816	2.4671	2.1329	3.2127	3.6108
H11	2.1492	2.6475	1.0995	2.9127	4.1543	2.1840	3.8509	2.6068	2.7006	1.7613		3.7500	2.7006	4.6305	4.5025	4.7849	2.5414	3.0712	2.5259	3.6284	4.4035	4.6857
H12	2.0931	2.5177	3.3722	1.0888	2.6994	4.5783	2.1479	3.5765	2.6068	3.5765	3.7500		1.7613	2.1329	3.2127	3.6108	4.8651	4.6444	5.4744	3.0659	2.4816	2.4671
H13	2.1492	2.9127	2.6475	1.0995	3.8509	4.1543	2.1840	3.7500	2.7006	2.6068	2.7006	1.7613		3.6284	4.4035	4.6857	4.6305	4.5025	4.7849	2.5414	3.0712	2.5259
H14	2.8078	2.1889	4.2501	2.9072	1.0895	4.9608	3.9277	3.0659	2.5414	4.8651	4.6305	2.1329	3.6284		1.7676	1.7659	4.8135	4.9582	6.0151	4.8135	3.7543	4.4012
H15	2.6952	2.1542	3.9085	3.5189	1.0888	4.0536	4.3048	2.4816	3.0712	4.6444	4.5025	3.2127	4.4035	1.7676		1.7784	3.7543	3.8612	5.1408	4.9582	3.8612	5.0819
H16	3.4410	2.1759	4.5846	4.1149	1.0912	4.9277	5.3079	2.4671	2.5259	5.4744	4.7849	3.6108	4.6857	1.7659	1.7784		4.4012	5.0819	5.9490	6.0151	5.1408	5.9490
H17	2.8078	2.9072	2.1889	4.2501	3.9277	1.0895	4.9608	2.1329	3.6284	3.0659	2.5414	4.8651	4.6305	4.8135	3.7543	4.4012		1.7676	1.7659	4.8135	4.9582	6.0151
H18	2.6952	3.5189	2.1542	3.9085	4.3048	1.0888	4.0536	3.2127	4.4035	2.4816	3.0712	4.6444	4.5025	4.9582	3.8612	5.0819	1.7676		1.7784	3.7543	3.8612	5.1408
H19	3.4410	4.1149	2.1759	4.5846	5.3079	1.0912	4.9277	3.6108	4.6857	2.4671	2.5259	5.4744	4.7849	6.0151	5.1408	5.9490	1.7659	1.7784		4.4012	5.0819	5.9490
H20	2.8078	4.2501	2.9072	2.1889	4.9608	3.9277	1.0895	4.8651	4.6305	2.1329	3.6284	3.0659	2.5414	4.8135	4.9582	6.0151	4.8135	3.7543	4.4012		1.7676	1.7659
H21	2.6952	3.9085	3.5189	2.1542	4.0536	4.3048	1.0888	4.6444	4.5025	3.2127	4.4035	2.4816	3.0712	3.7543	3.8612	5.1408	4.9582	3.8612	5.0819	1.7676		1.7784
H22	3.4410	4.5846	4.1149	2.1759	4.9277	5.3079	1.0912	5.4744	4.7849	3.6108	4.6857	2.4671	2.5259	4.4012	5.0819	5.9490	6.0151	5.1408	5.9490	1.7659	1.7784

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.278	N1	C2	H8	107.723
N1	C2	H9	111.541	N1	C3	C6	111.278
N1	C3	H10	107.723	N1	C3	H11	111.541
N1	C4	C7	111.278	N1	C4	H12	107.723
N1	C4	H13	111.541	C2	N1	C3	112.120
C2	N1	C4	112.120	C2	C5	H14	111.559
C2	C5	H15	108.861	C2	C5	H16	110.414
C3	N1	C4	112.120	C3	C6	H17	111.559
C3	C6	H18	108.861	C3	C6	H19	110.414
C4	C7	H20	111.559	C4	C7	H21	108.861
C4	C7	H22	110.414	C5	C2	H8	108.361
C5	C2	H9	110.564	C6	C3	H10	108.361
C6	C3	H11	110.564	C7	C4	H12	108.361
C7	C4	H13	110.564	H8	C2	H9	107.193
H10	C3	H11	107.193	H12	C4	H13	107.193
H14	C5	H15	108.482	H14	C5	H16	108.147
H15	C5	H16	109.334	H17	C6	H18	108.482
H17	C6	H19	108.147	H18	C6	H19	109.334
H20	C7	H21	108.482	H20	C7	H22	108.147
H21	C7	H22	109.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CISD/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: CISD/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)