CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-292.441081
Energy at 298.15K	-292.458205
HF Energy	-292.441081
Nuclear repulsion energy	337.525464

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	2997	50.76
2	A	3129	2985	1.87
3	A	3103	2960	0.03
4	A	3059	2918	8.56
5	A	2944	2808	214.41
6	A	1519	1449	13.19
7	A	1494	1425	2.31
8	A	1489	1421	1.45
9	A	1426	1361	14.65
10	A	1406	1342	1.57
11	A	1326	1265	5.77
12	A	1176	1122	13.52
13	A	1096	1045	2.22
14	A	1045	997	8.91
15	A	817	780	0.10
16	A	762	727	12.28
17	A	437	417	3.12
18	A	302	288	1.04
19	A	186	177	0.92
20	A	87	83	0.02
21	E	3142	2998	24.04
21	E	3142	2998	24.04
22	E	3132	2988	56.15
22	E	3132	2988	56.15
23	E	3102	2959	14.37
23	E	3102	2959	14.36
24	E	3059	2918	28.85
24	E	3059	2918	28.85
25	E	2933	2798	19.30
25	E	2933	2798	19.30
26	E	1513	1443	8.01
26	E	1513	1443	8.01
27	E	1503	1434	1.84
27	E	1503	1434	1.84
28	E	1489	1420	2.28
28	E	1489	1420	2.28
29	E	1424	1358	23.57
29	E	1424	1358	23.57
30	E	1398	1334	0.95
30	E	1398	1334	0.95
31	E	1336	1274	22.47
31	E	1336	1274	22.47
32	E	1247	1190	23.38
32	E	1247	1190	23.38
33	E	1112	1061	17.74
33	E	1112	1061	17.74
34	E	1103	1052	13.59
34	E	1103	1052	13.59
35	E	940	896	0.99
35	E	940	896	0.99
36	E	804	767	3.52
36	E	804	767	3.53
37	E	479	457	2.37
37	E	479	457	2.37
38	E	308	294	0.31
38	E	308	294	0.31
39	E	211	202	0.04
39	E	211	202	0.04
40	E	86	82	0.24
40	E	86	82	0.24

Unscaled Zero Point Vibrational Energy (zpe) 45290.8 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 43207.4 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 mPW1PW91/TZVP

A	B	C
0.07759	0.07759	0.04434

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.005
C2	-0.337	1.352	0.431
C3	-1.002	-0.967	0.431
C4	1.339	-0.384	0.431
C5	0.309	2.430	-0.422
C6	-2.259	-0.948	-0.422
C7	1.950	-1.482	-0.422
H8	-1.419	1.465	0.363
H9	-0.080	1.506	1.494
H10	-0.559	-1.962	0.363
H11	-1.264	-0.822	1.494
H12	1.978	0.497	0.363
H13	1.344	-0.684	1.494
H14	1.398	2.396	-0.378
H15	0.012	2.316	-1.465
H16	0.000	3.420	-0.079
H17	-2.774	0.013	-0.378
H18	-2.012	-1.148	-1.465
H19	-2.961	-1.710	-0.079
H20	1.376	-2.409	-0.378
H21	2.000	-1.168	-1.465
H22	2.961	-1.710	-0.079

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		1.4567	1.4567	1.4567	2.4865	2.4865	2.4865	2.0708	2.1195	2.0708	2.1195	2.0708	2.1195	2.8003	2.7429	3.4207	2.8003	2.7429	3.4207	2.8003	2.7429	3.4207
C2	1.4567		2.4126	2.4126	1.5189	3.1159	3.7401	1.0907	1.1048	3.3213	2.5912	2.4686	2.8455	2.1806	2.1553	2.1564	2.8959	3.5563	4.0646	4.2104	3.9247	4.5288
C3	1.4567	2.4126		2.4126	3.7401	1.5189	3.1159	2.4686	2.8455	1.0907	1.1048	3.3213	2.5912	4.2104	3.9247	4.5288	2.1806	2.1553	2.1564	2.8959	3.5563	4.0646
C4	1.4567	2.4126	2.4126		3.1159	3.7401	1.5189	3.3213	2.5912	2.4686	2.8455	1.0907	1.1048	2.8959	3.5563	4.0646	4.2104	3.9247	4.5288	2.1806	2.1553	2.1564
C5	2.4865	1.5189	3.7401	3.1159		4.2429	4.2429	2.1292	2.1627	4.5448	4.0890	2.6721	3.7998	1.0910	1.0905	1.0919	3.9175	4.3903	5.2868	4.9554	4.1104	4.9289
C6	2.4865	3.1159	1.5189	3.7401	4.2429		4.2429	2.6721	3.7998	2.1292	2.1627	4.5448	4.0890	4.9554	4.1104	4.9289	1.0910	1.0905	1.0919	3.9175	4.3903	5.2868
C7	2.4865	3.7401	3.1159	1.5189	4.2429	4.2429		4.5448	4.0890	2.6721	3.7998	2.1292	2.1627	3.9175	4.3903	5.2868	4.9554	4.1104	4.9289	1.0910	1.0905	1.0919
H8	2.0708	1.0907	2.4686	3.3213	2.1292	2.6721	4.5448		1.7542	3.5327	2.5560	3.5327	3.6785	3.0586	2.4723	2.4559	2.1192	3.2429	3.5567	4.8338	4.6865	5.4281
H9	2.1195	1.1048	2.8455	2.5912	2.1627	3.7998	4.0890	1.7542		3.6785	2.6113	2.5560	2.6113	2.5462	3.0695	2.4788	3.6045	4.4193	4.5953	4.5767	4.4978	4.6970
H10	2.0708	3.3213	1.0907	2.4686	4.5448	2.1292	2.6721	3.5327	3.6785		1.7542	3.5327	2.5560	4.8338	4.6865	5.4281	3.0586	2.4723	2.4559	2.1192	3.2429	3.5567
H11	2.1195	2.5912	1.1048	2.8455	4.0890	2.1627	3.7998	2.5560	2.6113	1.7542		3.6785	2.6113	4.5767	4.4978	4.6970	2.5462	3.0695	2.4788	3.6045	4.4193	4.5953
H12	2.0708	2.4686	3.3213	1.0907	2.6721	4.5448	2.1292	3.5327	2.5560	3.5327	3.6785		1.7542	2.1192	3.2429	3.5567	4.8338	4.6865	5.4281	3.0586	2.4723	2.4559
H13	2.1195	2.8455	2.5912	1.1048	3.7998	4.0890	2.1627	3.6785	2.6113	2.5560	2.6113	1.7542		3.6045	4.4193	4.5953	4.5767	4.4978	4.6970	2.5462	3.0695	2.4788
H14	2.8003	2.1806	4.2104	2.8959	1.0910	4.9554	3.9175	3.0586	2.5462	4.8338	4.5767	2.1192	3.6045		1.7636	1.7587	4.8047	5.0366	5.9961	4.8047	3.7742	4.4034
H15	2.7429	2.1553	3.9247	3.5563	1.0905	4.1104	4.3903	2.4723	3.0695	4.6865	4.4978	3.2429	4.4193	1.7636		1.7718	3.7741	4.0117	5.1931	5.0366	4.0117	5.1799
H16	3.4207	2.1564	4.5288	4.0646	1.0919	4.9289	5.2868	2.4559	2.4788	5.4281	4.6970	3.5567	4.5953	1.7587	1.7718		4.4034	5.1799	5.9230	5.9961	5.1931	5.9230
H17	2.8003	2.8959	2.1806	4.2104	3.9175	1.0910	4.9554	2.1192	3.6045	3.0586	2.5462	4.8338	4.5767	4.8047	3.7741	4.4034		1.7636	1.7587	4.8047	5.0366	5.9961
H18	2.7429	3.5563	2.1553	3.9247	4.3903	1.0905	4.1104	3.2429	4.4193	2.4723	3.0695	4.6865	4.4978	5.0366	4.0117	5.1799	1.7636		1.7718	3.7741	4.0117	5.1931
H19	3.4207	4.0646	2.1564	4.5288	5.2868	1.0919	4.9289	3.5567	4.5953	2.4559	2.4788	5.4281	4.6970	5.9961	5.1931	5.9230	1.7587	1.7718		4.4034	5.1799	5.9230
H20	2.8003	4.2104	2.8959	2.1806	4.9554	3.9175	1.0910	4.8338	4.5767	2.1192	3.6045	3.0586	2.5462	4.8047	5.0366	5.9961	4.8047	3.7741	4.4034		1.7636	1.7587
H21	2.7429	3.9247	3.5563	2.1553	4.1104	4.3903	1.0905	4.6865	4.4978	3.2429	4.4193	2.4723	3.0695	3.7742	4.0117	5.1931	5.0366	4.0117	5.1799	1.7636		1.7718
H22	3.4207	4.5288	4.0646	2.1564	4.9289	5.2868	1.0919	5.4281	4.6970	3.5567	4.5953	2.4559	2.4788	4.4034	5.1799	5.9230	5.9961	5.1931	5.9230	1.7587	1.7718

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.349	N1	C2	H8	107.900
N1	C2	H9	110.929	N1	C3	C6	113.349
N1	C3	H10	107.900	N1	C3	H11	110.929
N1	C4	C7	113.349	N1	C4	H12	107.900
N1	C4	H13	110.929	C2	N1	C3	111.810
C2	N1	C4	111.810	C2	C5	H14	112.307
C2	C5	H15	110.303	C2	C5	H16	110.304
C3	N1	C4	111.810	C3	C6	H17	112.307
C3	C6	H18	110.303	C3	C6	H19	110.304
C4	C7	H20	112.307	C4	C7	H21	110.303
C4	C7	H22	110.304	C5	C2	H8	108.239
C5	C2	H9	110.036	C6	C3	H10	108.239
C6	C3	H11	110.036	C7	C4	H12	108.239
C7	C4	H13	110.036	H8	C2	H9	106.066
H10	C3	H11	106.066	H12	C4	H13	106.066
H14	C5	H15	107.884	H14	C5	H16	107.350
H15	C5	H16	108.561	H17	C6	H18	107.884
H17	C6	H19	107.350	H18	C6	H19	108.561
H20	C7	H21	107.884	H20	C7	H22	107.350
H21	C7	H22	108.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.161
2	C	-0.177
3	C	-0.177
4	C	-0.177
5	C	-0.323
6	C	-0.323
7	C	-0.323
8	H	0.118
9	H	0.099
10	H	0.118
11	H	0.099
12	H	0.118
13	H	0.099
14	H	0.103
15	H	0.119
16	H	0.114
17	H	0.103
18	H	0.119
19	H	0.114
20	H	0.103
21	H	0.119
22	H	0.114

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	0.573	0.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.346	0.000	0.000
y	0.000	-46.346	0.000
z	0.000	0.000	-49.039

Traceless
	x	y	z
x	1.346	0.000	0.000
y	0.000	1.346	0.000
z	0.000	0.000	-2.693

Polar
3z²-r²	-5.385
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	12.778	-0.000	0.000
y	-0.000	12.777	0.000
z	0.000	0.000	11.097

<r²> (average value of r²) Å²

<r²>	286.525
(<r²>)^1/2	16.927

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: mPW1PW91/TZVP

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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)