CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-290.726555
Energy at 298.15K	-290.743580
HF Energy	-290.726555
Nuclear repulsion energy	334.630179

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3028	44.57
2	A	3129	3007	0.27
3	A	3105	2985	0.65
4	A	3061	2943	3.83
5	A	2952	2837	172.22
6	A	1572	1511	11.66
7	A	1550	1490	5.17
8	A	1541	1481	0.00
9	A	1450	1393	8.75
10	A	1431	1375	12.48
11	A	1345	1293	0.95
12	A	1185	1139	10.10
13	A	1107	1064	4.96
14	A	1017	977	2.72
15	A	837	805	2.74
16	A	725	697	11.32
17	A	414	398	4.61
18	A	306	294	2.27
19	A	172	166	1.09
20	A	71	69	0.03
21	E	3151	3028	17.15
21	E	3151	3028	17.15
22	E	3134	3012	57.33
22	E	3134	3012	57.33
23	E	3103	2983	12.05
23	E	3103	2983	12.05
24	E	3061	2943	23.83
24	E	3061	2943	23.83
25	E	2941	2827	16.05
25	E	2941	2827	16.05
26	E	1567	1507	7.03
26	E	1567	1507	7.03
27	E	1557	1497	5.81
27	E	1557	1497	5.81
28	E	1543	1483	1.78
28	E	1543	1483	1.78
29	E	1446	1390	13.81
29	E	1446	1390	13.82
30	E	1413	1358	4.85
30	E	1413	1358	4.85
31	E	1346	1294	23.74
31	E	1346	1294	23.74
32	E	1245	1197	23.24
32	E	1245	1197	23.24
33	E	1121	1077	7.72
33	E	1121	1077	7.72
34	E	1086	1044	30.58
34	E	1086	1044	30.58
35	E	937	900	0.62
35	E	937	900	0.62
36	E	826	794	5.31
36	E	826	794	5.31
37	E	474	456	4.31
37	E	474	456	4.31
38	E	294	282	0.82
38	E	294	282	0.82
39	E	218	209	0.01
39	E	218	209	0.01
40	E	84	81	0.40
40	E	84	81	0.40

Unscaled Zero Point Vibrational Energy (zpe) 45603.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 43833.9 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 B3PW91/3-21G

A	B	C
0.07657	0.07657	0.04362

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.006
C2	0.352	1.373	-0.432
C3	1.013	-0.991	-0.432
C4	-1.365	-0.382	-0.432
C5	-0.354	2.440	0.416
C6	2.290	-0.913	0.416
C7	-1.936	-1.527	0.416
H8	1.433	1.490	-0.302
H9	0.134	1.528	-1.507
H10	0.574	-1.986	-0.302
H11	1.256	-0.880	-1.507
H12	-2.007	0.496	-0.302
H13	-1.390	-0.648	-1.507
H14	-1.441	2.417	0.276
H15	-0.137	2.257	1.473
H16	0.000	3.441	0.141
H17	2.814	0.039	0.276
H18	2.023	-1.010	1.473
H19	2.980	-1.721	0.141
H20	-1.373	-2.456	0.276
H21	-1.886	-1.247	1.473
H22	-2.980	-1.721	0.141

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		1.4834	1.4834	1.4834	2.4996	2.4996	2.4996	2.0904	2.1547	2.0904	2.1547	2.0904	2.1547	2.8268	2.6954	3.4437	2.8268	2.6954	3.4437	2.8268	2.6954	3.4437
C2	1.4834		2.4546	2.4546	1.5353	3.1151	3.7898	1.0951	1.1079	3.3688	2.6549	2.5202	2.8763	2.1920	2.1565	2.1748	2.8880	3.4785	4.0993	4.2588	3.9375	4.5824
C3	1.4834	2.4546		2.4546	3.7898	1.5353	3.1151	2.5202	2.8763	1.0951	1.1079	3.3688	2.6549	4.2588	3.9375	4.5824	2.1920	2.1565	2.1748	2.8880	3.4785	4.0993
C4	1.4834	2.4546	2.4546		3.1151	3.7898	1.5353	3.3688	2.6549	2.5202	2.8763	1.0951	1.1079	2.8880	3.4785	4.0993	4.2588	3.9375	4.5824	2.1920	2.1565	2.1748
C5	2.4996	1.5353	3.7898	3.1151		4.2709	4.2709	2.1473	2.1840	4.5793	4.1612	2.6514	3.7825	1.0956	1.0945	1.0967	3.9775	4.3212	5.3390	5.0032	4.1308	4.9277
C6	2.4996	3.1151	1.5353	3.7898	4.2709		4.2709	2.6514	3.7825	2.1473	2.1840	4.5793	4.1612	5.0032	4.1308	4.9277	1.0956	1.0945	1.0967	3.9775	4.3212	5.3390
C7	2.4996	3.7898	3.1151	1.5353	4.2709	4.2709		4.5793	4.1612	2.6514	3.7825	2.1473	2.1840	3.9775	4.3212	5.3390	5.0032	4.1308	4.9277	1.0956	1.0945	1.0967
H8	2.0904	1.0951	2.5202	3.3688	2.1473	2.6514	4.5793		1.7721	3.5810	2.6651	3.5810	3.7407	3.0740	2.4907	2.4605	2.0851	3.1227	3.5918	4.8768	4.6544	5.4754
H9	2.1547	1.1079	2.8763	2.6549	2.1840	3.7825	4.1612	1.7721		3.7407	2.6563	2.6651	2.6563	2.5399	3.0802	2.5289	3.5463	4.3462	4.6224	4.6177	4.5459	4.7922
H10	2.0904	3.3688	1.0951	2.5202	4.5793	2.1473	2.6514	3.5810	3.7407		1.7721	3.5810	2.6651	4.8768	4.6544	5.4754	3.0740	2.4907	2.4605	2.0851	3.1227	3.5918
H11	2.1547	2.6549	1.1079	2.8763	4.1612	2.1840	3.7825	2.6651	2.6563	1.7721		3.7407	2.6563	4.6177	4.5459	4.7922	2.5399	3.0802	2.5289	3.5463	4.3462	4.6224
H12	2.0904	2.5202	3.3688	1.0951	2.6514	4.5793	2.1473	3.5810	2.6651	3.5810	3.7407		1.7721	2.0851	3.1227	3.5918	4.8768	4.6544	5.4754	3.0740	2.4907	2.4605
H13	2.1547	2.8763	2.6549	1.1079	3.7825	4.1612	2.1840	3.7407	2.6563	2.6651	2.6563	1.7721		3.5463	4.3462	4.6224	4.6177	4.5459	4.7922	2.5399	3.0802	2.5289
H14	2.8268	2.1920	4.2588	2.8880	1.0956	5.0032	3.9775	3.0740	2.5399	4.8768	4.6177	2.0851	3.5463		1.7767	1.7725	4.8738	5.0175	6.0564	4.8738	3.8808	4.4169
H15	2.6954	2.1565	3.9375	3.4785	1.0945	4.1308	4.3212	2.4907	3.0802	4.6544	4.5459	3.1227	4.3462	1.7767		1.7873	3.8808	3.9168	5.2263	5.0175	3.9168	5.0674
H16	3.4437	2.1748	4.5824	4.0993	1.0967	4.9277	5.3390	2.4605	2.5289	5.4754	4.7922	3.5918	4.6224	1.7725	1.7873		4.4169	5.0674	5.9601	6.0564	5.2263	5.9601
H17	2.8268	2.8880	2.1920	4.2588	3.9775	1.0956	5.0032	2.0851	3.5463	3.0740	2.5399	4.8768	4.6177	4.8738	3.8808	4.4169		1.7767	1.7725	4.8738	5.0175	6.0564
H18	2.6954	3.4785	2.1565	3.9375	4.3212	1.0945	4.1308	3.1227	4.3462	2.4907	3.0802	4.6544	4.5459	5.0175	3.9168	5.0674	1.7767		1.7873	3.8808	3.9168	5.2263
H19	3.4437	4.0993	2.1748	4.5824	5.3390	1.0967	4.9277	3.5918	4.6224	2.4605	2.5289	5.4754	4.7922	6.0564	5.2263	5.9601	1.7725	1.7873		4.4169	5.0674	5.9601
H20	2.8268	4.2588	2.8880	2.1920	5.0032	3.9775	1.0956	4.8768	4.6177	2.0851	3.5463	3.0740	2.5399	4.8738	5.0175	6.0564	4.8738	3.8808	4.4169		1.7767	1.7725
H21	2.6954	3.9375	3.4785	2.1565	4.1308	4.3212	1.0945	4.6544	4.5459	3.1227	4.3462	2.4907	3.0802	3.8808	3.9168	5.2263	5.0175	3.9168	5.0674	1.7767		1.7873
H22	3.4437	4.5824	4.0993	2.1748	4.9277	5.3390	1.0967	5.4754	4.7922	3.5918	4.6224	2.4605	2.5289	4.4169	5.0674	5.9601	6.0564	5.2263	5.9601	1.7725	1.7873

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.785	N1	C2	H8	107.370
N1	C2	H9	111.688	N1	C3	C6	111.785
N1	C3	H10	107.370	N1	C3	H11	111.688
N1	C4	C7	111.785	N1	C4	H12	107.370
N1	C4	H13	111.688	C2	N1	C3	111.655
C2	N1	C4	111.655	C2	C5	H14	111.771
C2	C5	H15	109.026	C2	C5	H16	110.331
C3	N1	C4	111.655	C3	C6	H17	111.771
C3	C6	H18	109.026	C3	C6	H19	110.331
C4	C7	H20	111.771	C4	C7	H21	109.026
C4	C7	H22	110.331	C5	C2	H8	108.282
C5	C2	H9	110.392	C6	C3	H10	108.282
C6	C3	H11	110.392	C7	C4	H12	108.282
C7	C4	H13	110.392	H8	C2	H9	107.105
H10	C3	H11	107.105	H12	C4	H13	107.105
H14	C5	H15	108.441	H14	C5	H16	107.907
H15	C5	H16	109.316	H17	C6	H18	108.441
H17	C6	H19	107.907	H18	C6	H19	109.316
H20	C7	H21	108.441	H20	C7	H22	107.907
H21	C7	H22	109.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.489
2	C	-0.262
3	C	-0.262
4	C	-0.262
5	C	-0.617
6	C	-0.617
7	C	-0.617
8	H	0.224
9	H	0.184
10	H	0.224
11	H	0.184
12	H	0.224
13	H	0.184
14	H	0.208
15	H	0.225
16	H	0.203
17	H	0.208
18	H	0.225
19	H	0.203
20	H	0.208
21	H	0.225
22	H	0.203

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.653	0.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.569	0.000	0.000
y	0.000	-45.569	0.000
z	0.000	0.000	-48.186

Traceless
	x	y	z
x	1.309	0.000	0.000
y	0.000	1.309	0.000
z	0.000	0.000	-2.617

Polar
3z²-r²	-5.234
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.899	0.000	0.000
y	0.000	10.899	0.000
z	0.000	0.000	8.958

<r²> (average value of r²) Å²

<r²>	289.460
(<r²>)^1/2	17.014

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)