CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-595.878875
Energy at 298.15K	-595.891414
Nuclear repulsion energy	301.537106

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3026	17.96
2	A	3022	3010	34.52
3	A	3012	3001	65.60
4	A	3009	2997	62.68
5	A	3006	2994	9.26
6	A	2973	2961	28.34
7	A	2961	2950	14.84
8	A	2953	2941	34.91
9	A	2950	2939	30.41
10	A	2934	2922	22.06
11	A	2924	2912	2.08
12	A	2584	2574	10.95
13	A	1475	1469	8.47
14	A	1468	1463	11.11
15	A	1467	1461	2.93
16	A	1466	1460	1.80
17	A	1453	1448	1.72
18	A	1444	1438	5.61
19	A	1381	1375	6.90
20	A	1380	1374	3.08
21	A	1347	1341	3.79
22	A	1330	1325	1.41
23	A	1298	1293	1.45
24	A	1275	1270	16.09
25	A	1242	1237	12.79
26	A	1196	1191	7.68
27	A	1138	1134	0.50
28	A	1107	1103	3.48
29	A	1049	1045	3.10
30	A	999	995	1.54
31	A	992	988	1.76
32	A	958	954	6.02
33	A	905	902	0.35
34	A	863	860	3.86
35	A	843	839	1.47
36	A	781	778	1.38
37	A	740	737	7.68
38	A	678	675	3.38
39	A	444	442	0.24
40	A	383	381	0.10
41	A	366	365	1.33
42	A	244	243	0.00
43	A	226	225	0.63
44	A	198	198	0.16
45	A	189	188	1.19
46	A	139	138	14.71
47	A	94	93	0.13
48	A	62	61	7.83

Unscaled Zero Point Vibrational Energy (zpe) 33990.3 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 33857.7 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 BLYP/6-311G**

A	B	C
0.14457	0.04855	0.03894

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	1.934	-0.010
H2	-0.986	2.134	-0.342
H3	0.105	2.202	1.057
H4	0.712	2.605	-0.566
S5	-2.253	-0.411	-0.175
H6	-2.719	-1.520	0.458
C7	-0.505	-0.518	0.505
H8	-0.533	-0.282	1.579
H9	-0.171	-1.553	0.376
C10	0.444	0.456	-0.231
H11	0.376	0.236	-1.311
C12	2.537	-1.128	-0.223
H13	3.600	-1.174	0.055
H14	2.039	-1.985	0.254
H15	2.471	-1.267	-1.313
C16	1.921	0.223	0.204
H17	2.527	1.037	-0.227
H18	1.997	0.338	1.299

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0986	1.1017	1.0998	3.2848	4.4459	2.5638	2.7856	3.5145	1.5472	2.1646	3.9546	4.7246	4.4060	4.2237	2.5504	2.6505	2.8433
H2	1.0986		1.7758	1.7761	2.8475	4.1220	2.8249	3.1190	3.8435	2.2072	2.5283	4.8018	5.6682	5.1448	4.9450	3.5215	3.6815	3.8497
H3	1.1017	1.7758		1.7791	3.7288	4.7101	2.8412	2.6165	3.8261	2.1957	3.0892	4.3165	4.9612	4.6810	4.8209	2.8180	2.9779	2.6670
H4	1.0998	1.7761	1.7791		4.2474	5.4621	3.5187	3.8056	4.3544	2.1916	2.5058	4.1691	4.7970	4.8480	4.3179	2.7806	2.4225	3.2054
S5	3.2848	2.8475	3.7288	4.2474		1.3589	1.8787	2.4594	2.4377	2.8336	2.9364	4.8431	5.9069	4.5920	4.9337	4.2392	4.9944	4.5605
H6	4.4459	4.1220	4.7101	5.4621	1.3589		2.4309	2.7510	2.5495	3.7927	3.9741	5.3142	6.3413	4.7858	5.4895	4.9635	5.8758	5.1384
C7	2.5638	2.8249	2.8412	3.5187	1.8787	2.4309		1.0993	1.0954	1.5463	2.1549	3.1862	4.1812	2.9477	3.5665	2.5547	3.4848	2.7610
H8	2.7856	3.1190	2.6165	3.8056	2.4594	2.7510	1.0993		1.7869	2.1847	3.0731	3.6582	4.4944	3.3575	4.2840	2.8580	3.7895	2.6199
H9	3.5145	3.8435	3.8261	4.3544	2.4377	2.5495	1.0954	1.7869		2.1874	2.5199	2.8058	3.8037	2.2558	3.1489	2.7502	3.7884	3.0215
C10	1.5472	2.2072	2.1957	2.1916	2.8336	3.7927	1.5463	2.1847	2.1874		1.1043	2.6241	3.5634	2.9559	2.8715	1.5575	2.1621	2.1836
H11	2.1646	2.5283	3.0892	2.5058	2.9364	3.9741	2.1549	3.0731	2.5199	1.1043		2.7772	3.7746	3.1859	2.5783	2.1641	2.5380	3.0745
C12	3.9546	4.8018	4.3165	4.1691	4.8431	5.3142	3.1862	3.6582	2.8058	2.6241	2.7772		1.0998	1.0996	1.1009	1.5441	2.1646	2.1804
H13	4.7246	5.6682	4.9612	4.7970	5.9069	6.3413	4.1812	4.4944	3.8037	3.5634	3.7746	1.0998		1.7695	1.7757	2.1890	2.4740	2.5304
H14	4.4060	5.1448	4.6810	4.8480	4.5920	4.7858	2.9477	3.3575	2.2558	2.9559	3.1859	1.0996	1.7695		1.7765	2.2114	3.0983	2.5471
H15	4.2237	4.9450	4.8209	4.3179	4.9337	5.4895	3.5665	4.2840	3.1489	2.8715	2.5783	1.1009	1.7757	1.7765		2.1958	2.5475	3.1018
C16	2.5504	3.5215	2.8180	2.7806	4.2392	4.9635	2.5547	2.8580	2.7502	1.5575	2.1641	1.5441	2.1890	2.2114	2.1958		1.1022	1.1040
H17	2.6505	3.6815	2.9779	2.4225	4.9944	5.8758	3.4848	3.7895	3.7884	2.1621	2.5380	2.1646	2.4740	3.0983	2.5475	1.1022		1.7604
H18	2.8433	3.8497	2.6670	3.2054	4.5605	5.1384	2.7610	2.6199	3.0215	2.1836	3.0745	2.1804	2.5304	2.5471	3.1018	1.1040	1.7604

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.947	C1	C10	H11	108.285
C1	C10	C16	110.462	H2	C1	H3	107.626
H2	C1	H4	107.780	H2	C1	C10	111.952
H3	C1	H4	107.824	H3	C1	C10	110.850
H4	C1	C10	110.641	S5	C7	H8	108.496
S5	C7	H9	107.137	S5	C7	C10	111.282
H6	S5	C7	95.993	C7	C10	H11	107.614
C7	C10	C16	110.790	H8	C7	H9	109.009
H8	C7	C10	110.193	H9	C7	C10	110.632
C10	C16	C12	115.572	C10	C16	H17	107.530
C10	C16	H18	109.071	H11	C10	C16	107.568
C12	C16	H17	108.613	C12	C16	H18	109.730
H13	C12	H14	107.131	H13	C12	H15	107.584
H13	C12	C16	110.651	H14	C12	H15	107.675
H14	C12	C16	112.452	H15	C12	C16	111.124
H17	C16	H18	105.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	H	0.120
3	H	0.097
4	H	0.101
5	S	-0.056
6	H	0.067
7	C	-0.336
8	H	0.142
9	H	0.149
10	C	-0.187
11	H	0.124
12	C	-0.278
13	H	0.106
14	H	0.097
15	H	0.103
16	C	-0.199
17	H	0.106
18	H	0.100

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

	x	y	z	Total
	1.506	-0.575	0.815	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.107	2.262	-1.647
y	2.262	-47.474	-1.873
z	-1.647	-1.873	-49.286

Traceless
	x	y	z
x	-2.727	2.262	-1.647
y	2.262	2.723	-1.873
z	-1.647	-1.873	0.005

Polar
3z²-r²	0.009
x²-y²	-3.634
xy	2.262
xz	-1.647
yz	-1.873

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

	x	y	z
x	14.251	0.318	0.300
y	0.318	11.383	-0.342
z	0.300	-0.342	9.710

<r²> (average value of r²) Å²

<r²>	296.022
(<r²>)^1/2	17.205

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: BLYP/6-311G**

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 C5H12S (1-Butanethiol, 2-methyl-)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)