CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-51.319101
Energy at 298.15K	-51.336628
HF Energy	-51.319101
Nuclear repulsion energy	192.645263

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	2960	108.39
2	A	3287	2951	0.17
3	A	3279	2945	50.90
4	A	3220	2891	4.36
5	A	3153	2831	285.14
6	A	1654	1485	5.75
7	A	1620	1455	0.08
8	A	1615	1450	2.55
9	A	1566	1406	7.02
10	A	1525	1369	0.27
11	A	1433	1287	6.72
12	A	1276	1146	17.02
13	A	1177	1057	3.58
14	A	1100	988	5.20
15	A	871	782	1.62
16	A	812	729	9.94
17	A	469	421	4.12
18	A	328	295	0.75
19	A	200	180	0.93
20	A	97	87	0.00
21	E	3308	2971	157.28
21	E	3308	2971	157.28
22	E	3285	2950	35.19
22	E	3285	2950	35.19
23	E	3270	2937	37.31
23	E	3270	2937	37.31
24	E	3219	2891	73.04
24	E	3219	2891	73.04
25	E	3139	2819	10.08
25	E	3139	2819	10.08
26	E	1647	1479	1.91
26	E	1647	1479	1.91
27	E	1626	1460	0.27
27	E	1626	1460	0.27
28	E	1617	1452	3.63
28	E	1617	1452	3.63
29	E	1563	1403	27.81
29	E	1563	1403	27.81
30	E	1514	1360	16.64
30	E	1514	1360	16.64
31	E	1446	1299	22.71
31	E	1446	1299	22.71
32	E	1345	1208	18.65
32	E	1345	1208	18.65
33	E	1194	1072	11.91
33	E	1194	1072	11.91
34	E	1174	1054	17.52
34	E	1174	1054	17.52
35	E	993	891	1.70
35	E	993	891	1.70
36	E	851	764	2.37
36	E	851	764	2.37
37	E	501	450	2.14
37	E	501	450	2.14
38	E	332	298	0.57
38	E	332	298	0.57
39	E	225	202	0.02
39	E	225	202	0.02
40	E	93	84	0.23
40	E	93	84	0.23

Unscaled Zero Point Vibrational Energy (zpe) 48329.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 43400.1 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 HF/CEP-31G*

A	B	C
0.07633	0.07633	0.04376

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
C2	-0.331	1.359	0.445
C3	-1.011	-0.966	0.445
C4	1.342	-0.392	0.445
C5	0.304	2.450	-0.434
C6	-2.274	-0.962	-0.434
C7	1.970	-1.489	-0.434
H8	-1.411	1.483	0.401
H9	-0.046	1.510	1.496
H10	-0.579	-1.964	0.401
H11	-1.285	-0.795	1.496
H12	1.990	0.480	0.401
H13	1.331	-0.715	1.496
H14	1.394	2.415	-0.417
H15	-0.022	2.334	-1.469
H16	0.000	3.439	-0.081
H17	-2.789	-0.000	-0.417
H18	-2.011	-1.186	-1.469
H19	-2.979	-1.720	-0.081
H20	1.394	-2.415	-0.417
H21	2.033	-1.148	-1.469
H22	2.979	-1.720	-0.081

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		1.4675	1.4675	1.4675	2.5072	2.5072	2.5072	2.0858	2.1259	2.0858	2.1259	2.0858	2.1259	2.8202	2.7585	3.4404	2.8202	2.7585	3.4404	2.8202	2.7585	3.4404
C2	1.4675		2.4226	2.4226	1.5389	3.1515	3.7653	1.0877	1.0997	3.3319	2.5797	2.4823	2.8584	2.1996	2.1701	2.1715	2.9377	3.5999	4.0942	4.2387	3.9415	4.5509
C3	1.4675	2.4226		2.4226	3.7653	1.5389	3.1515	2.4823	2.8584	1.0877	1.0997	3.3319	2.5797	4.2387	3.9415	4.5509	2.1996	2.1701	2.1715	2.9377	3.5999	4.0942
C4	1.4675	2.4226	2.4226		3.1515	3.7653	1.5389	3.3319	2.5797	2.4823	2.8584	1.0877	1.0997	2.9377	3.5999	4.0942	4.2387	3.9415	4.5509	2.1996	2.1701	2.1715
C5	2.5072	1.5389	3.7653	3.1515		4.2769	4.2769	2.1390	2.1754	4.5782	4.0971	2.7237	3.8471	1.0907	1.0912	1.0932	3.9464	4.4334	5.3191	4.9864	4.1240	4.9664
C6	2.5072	3.1515	1.5389	3.7653	4.2769		4.2769	2.7237	3.8471	2.1390	2.1754	4.5782	4.0971	4.9864	4.1240	4.9664	1.0907	1.0912	1.0932	3.9464	4.4334	5.3191
C7	2.5072	3.7653	3.1515	1.5389	4.2769	4.2769		4.5782	4.0971	2.7237	3.8471	2.1390	2.1754	3.9464	4.4334	5.3191	4.9864	4.1240	4.9664	1.0907	1.0912	1.0932
H8	2.0858	1.0877	2.4823	3.3319	2.1390	2.7237	4.5782		1.7502	3.5457	2.5312	3.5457	3.6813	3.0675	2.4798	2.4598	2.1835	3.3136	3.5983	4.8722	4.7199	5.4553
H9	2.1259	1.0997	2.8584	2.5797	2.1754	3.8471	4.0971	1.7502		3.6813	2.6173	2.5312	2.6173	2.5607	3.0774	2.4924	3.6696	4.4633	4.6391	4.5989	4.4923	4.6982
H10	2.0858	3.3319	1.0877	2.4823	4.5782	2.1390	2.7237	3.5457	3.6813		1.7502	3.5457	2.5312	4.8722	4.7199	5.4553	3.0675	2.4798	2.4598	2.1835	3.3136	3.5983
H11	2.1259	2.5797	1.0997	2.8584	4.0971	2.1754	3.8471	2.5312	2.6173	1.7502		3.6813	2.6173	4.5989	4.4923	4.6982	2.5607	3.0774	2.4924	3.6696	4.4633	4.6391
H12	2.0858	2.4823	3.3319	1.0877	2.7237	4.5782	2.1390	3.5457	2.5312	3.5457	3.6813		1.7502	2.1835	3.3136	3.5983	4.8722	4.7199	5.4553	3.0675	2.4798	2.4598
H13	2.1259	2.8584	2.5797	1.0997	3.8471	4.0971	2.1754	3.6813	2.6173	2.5312	2.6173	1.7502		3.6696	4.4633	4.6391	4.5989	4.4923	4.6982	2.5607	3.0774	2.4924
H14	2.8202	2.1996	4.2387	2.9377	1.0907	4.9864	3.9464	3.0675	2.5607	4.8722	4.5989	2.1835	3.6696		1.7657	1.7625	4.8306	5.0667	6.0279	4.8306	3.7698	4.4408
H15	2.7585	2.1701	3.9415	3.5999	1.0912	4.1240	4.4334	2.4798	3.0774	4.7199	4.4923	3.3136	4.4633	1.7657		1.7737	3.7698	4.0435	5.2060	5.0667	4.0435	5.2310
H16	3.4404	2.1715	4.5509	4.0942	1.0932	4.9664	5.3191	2.4598	2.4924	5.4553	4.6982	3.5983	4.6391	1.7625	1.7737		4.4408	5.2310	5.9572	6.0279	5.2060	5.9572
H17	2.8202	2.9377	2.1996	4.2387	3.9464	1.0907	4.9864	2.1835	3.6696	3.0675	2.5607	4.8722	4.5989	4.8306	3.7698	4.4408		1.7657	1.7625	4.8306	5.0667	6.0279
H18	2.7585	3.5999	2.1701	3.9415	4.4334	1.0912	4.1240	3.3136	4.4633	2.4798	3.0774	4.7199	4.4923	5.0667	4.0435	5.2310	1.7657		1.7737	3.7698	4.0435	5.2060
H19	3.4404	4.0942	2.1715	4.5509	5.3191	1.0932	4.9664	3.5983	4.6391	2.4598	2.4924	5.4553	4.6982	6.0279	5.2060	5.9572	1.7625	1.7737		4.4408	5.2310	5.9572
H20	2.8202	4.2387	2.9377	2.1996	4.9864	3.9464	1.0907	4.8722	4.5989	2.1835	3.6696	3.0675	2.5607	4.8306	5.0667	6.0279	4.8306	3.7698	4.4408		1.7657	1.7625
H21	2.7585	3.9415	3.5999	2.1701	4.1240	4.4334	1.0912	4.7199	4.4923	3.3136	4.4633	2.4798	3.0774	3.7698	4.0435	5.2060	5.0667	4.0435	5.2310	1.7657		1.7737
H22	3.4404	4.5509	4.0942	2.1715	4.9664	5.3191	1.0932	5.4553	4.6982	3.5983	4.6391	2.4598	2.4924	4.4408	5.2310	5.9572	6.0279	5.2060	5.9572	1.7625	1.7737

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.997	N1	C2	H8	108.519
N1	C2	H9	111.002	N1	C3	C6	112.997
N1	C3	H10	108.519	N1	C3	H11	111.002
N1	C4	C7	112.997	N1	C4	H12	108.519
N1	C4	H13	111.002	C2	N1	C3	111.261
C2	N1	C4	111.261	C2	C5	H14	112.421
C2	C5	H15	110.037	C2	C5	H16	110.028
C3	N1	C4	111.261	C3	C6	H17	112.421
C3	C6	H18	110.037	C3	C6	H19	110.027
C4	C7	H20	112.421	C4	C7	H21	110.037
C4	C7	H22	110.028	C5	C2	H8	107.809
C5	C2	H9	109.947	C6	C3	H10	107.809
C6	C3	H11	109.947	C7	C4	H12	107.809
C7	C4	H13	109.947	H8	C2	H9	106.281
H10	C3	H11	106.281	H12	C4	H13	106.281
H14	C5	H15	108.047	H14	C5	H16	107.609
H15	C5	H16	108.587	H17	C6	H18	108.047
H17	C6	H19	107.609	H18	C6	H19	108.587
H20	C7	H21	108.047	H20	C7	H22	107.609
H21	C7	H22	108.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.257
2	C	-0.163
3	C	-0.163
4	C	-0.163
5	C	-0.266
6	C	-0.266
7	C	-0.266
8	H	0.125
9	H	0.073
10	H	0.125
11	H	0.073
12	H	0.125
13	H	0.073
14	H	0.097
15	H	0.110
16	H	0.110
17	H	0.097
18	H	0.110
19	H	0.110
20	H	0.097
21	H	0.110
22	H	0.110

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	0.878	0.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.269	0.000	0.000
y	0.000	-46.269	0.000
z	0.000	0.000	-48.360

Traceless
	x	y	z
x	1.045	0.000	0.000
y	0.000	1.045	0.000
z	0.000	0.000	-2.091

Polar
3z²-r²	-4.182
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	10.571	0.000	0.000
y	0.000	10.571	0.000
z	0.000	0.000	8.847

<r²> (average value of r²) Å²

<r²>	239.419
(<r²>)^1/2	15.473

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HF/CEP-31G*

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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)