CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-593.803407
Energy at 298.15K	-593.816169
Nuclear repulsion energy	308.739103

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3018	24.73
2	A	3069	3011	19.40
3	A	3063	3005	22.03
4	A	3057	2999	21.69
5	A	3055	2998	6.78
6	A	3005	2949	16.22
7	A	2985	2930	20.28
8	A	2980	2924	24.75
9	A	2977	2921	16.33
10	A	2959	2904	19.03
11	A	2948	2893	2.60
12	A	2628	2579	19.59
13	A	1468	1441	12.61
14	A	1459	1432	2.94
15	A	1459	1431	16.11
16	A	1451	1424	7.70
17	A	1438	1411	2.11
18	A	1430	1403	7.09
19	A	1378	1352	3.13
20	A	1373	1348	26.05
21	A	1351	1326	0.77
22	A	1339	1314	1.45
23	A	1282	1258	0.29
24	A	1262	1238	8.49
25	A	1233	1210	4.95
26	A	1195	1172	7.65
27	A	1170	1149	0.20
28	A	1137	1115	2.51
29	A	1081	1061	1.11
30	A	1050	1030	1.07
31	A	1008	990	3.01
32	A	955	937	7.46
33	A	938	921	4.74
34	A	881	864	5.41
35	A	854	838	2.03
36	A	794	780	6.11
37	A	779	764	3.45
38	A	727	714	2.05
39	A	448	440	0.24
40	A	401	394	0.07
41	A	374	367	1.43
42	A	262	257	0.49
43	A	253	249	0.09
44	A	210	206	0.13
45	A	202	198	2.77
46	A	172	169	20.73
47	A	101	99	0.56
48	A	76	75	5.58

Unscaled Zero Point Vibrational Energy (zpe) 34394.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33751.6 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 LSDA/6-31G*

A	B	C
0.15532	0.05167	0.04127

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	1.851	0.028
H2	-1.093	2.016	-0.329
H3	-0.054	2.040	1.119
H4	0.588	2.606	-0.449
S5	-2.176	-0.390	-0.127
H6	-2.607	-1.610	0.293
C7	-0.444	-0.593	0.400
H8	-0.370	-0.483	1.500
H9	-0.104	-1.607	0.130
C10	0.428	0.450	-0.268
H11	0.374	0.276	-1.364
C12	2.488	-1.053	-0.166
H13	3.565	-1.077	0.071
H14	2.015	-1.877	0.396
H15	2.379	-1.282	-1.242
C16	1.876	0.289	0.166
H17	2.464	1.096	-0.312
H18	1.940	0.479	1.258

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1046	1.1066	1.1041	3.0855	4.3044	2.5017	2.7759	3.4600	1.5134	2.1467	3.8689	4.6605	4.2826	4.1699	2.4919	2.6577	2.7199
H2	1.1046		1.7823	1.7854	2.6463	3.9779	2.7858	3.1797	3.7838	2.1842	2.5004	4.7192	5.6056	5.0338	4.8757	3.4701	3.6746	3.7524
H3	1.1066	1.7823		1.7863	3.4583	4.5297	2.7569	2.5704	3.7790	2.1640	3.0753	4.2043	4.8891	4.4878	4.7466	2.7740	3.0461	2.5359
H4	1.1041	1.7854	1.7863		4.0889	5.3412	3.4671	3.7756	4.3088	2.1696	2.5121	4.1326	4.7641	4.7799	4.3541	2.7213	2.4125	3.0441
S5	3.0855	2.6463	3.4583	4.0889		1.3598	1.8219	2.4328	2.4170	2.7402	2.9120	4.7117	5.7857	4.4777	4.7744	4.1191	4.8764	4.4292
H6	4.3044	3.9779	4.5297	5.3412	1.3598		2.3924	2.7809	2.5085	3.7107	3.8975	5.1465	6.1992	4.6310	5.2279	4.8702	5.7800	5.0963
C7	2.5017	2.7858	2.7569	3.4671	1.8219	2.3924		1.1077	1.1033	1.5150	2.1302	3.0218	4.0516	2.7739	3.3383	2.4931	3.4381	2.7514
H8	2.7759	3.1797	2.5704	3.7756	2.4328	2.7809	1.1077		1.7922	2.1520	3.0546	3.3569	4.2278	2.9746	3.9642	2.7233	3.7158	2.5138
H9	3.4600	3.7838	3.7790	4.3088	2.4170	2.5085	1.1033	1.7922		2.1619	2.4511	2.6676	3.7078	2.1526	2.8559	2.7419	3.7552	3.1312
C10	1.5134	2.1842	2.1640	2.1696	2.7402	3.7107	1.5150	2.1520	2.1619		1.1110	2.5519	3.5050	2.8935	2.7851	1.5198	2.1368	2.1483
H11	2.1467	2.5004	3.0753	2.5121	2.9120	3.8975	2.1302	3.0546	2.4511	1.1110		2.7695	3.7512	3.2288	2.5426	2.1439	2.4794	3.0605
C12	3.8689	4.7192	4.2043	4.1326	4.7117	5.1465	3.0218	3.3569	2.6676	2.5519	2.7695		1.1029	1.1043	1.1055	1.5120	2.1539	2.1620
H13	4.6605	5.6056	4.8891	4.7641	5.7857	6.1992	4.0516	4.2278	3.7078	3.5050	3.7512	1.1029		1.7745	1.7814	2.1743	2.4656	2.5431
H14	4.2826	5.0338	4.4878	4.7799	4.4777	4.6310	2.7739	2.9746	2.1526	2.8935	3.2288	1.1043	1.7745		1.7804	2.1826	3.0891	2.5097
H15	4.1699	4.8757	4.7466	4.3541	4.7744	5.2279	3.3383	3.9642	2.8559	2.7851	2.5426	1.1055	1.7814	1.7804		2.1694	2.5553	3.0894
C16	2.4919	3.4701	2.7740	2.7213	4.1191	4.8702	2.4931	2.7233	2.7419	1.5198	2.1439	1.5120	2.1743	2.1826	2.1694		1.1074	1.1099
H17	2.6577	3.6746	3.0461	2.4125	4.8764	5.7800	3.4381	3.7158	3.7552	2.1368	2.4794	2.1539	2.4656	3.0891	2.5553	1.1074		1.7663
H18	2.7199	3.7524	2.5359	3.0441	4.4292	5.0963	2.7514	2.5138	3.1312	2.1483	3.0605	2.1620	2.5431	2.5097	3.0894	1.1099	1.7663

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	111.399	C1	C10	H11	108.804
C1	C10	C16	110.476	H2	C1	H3	107.418
H2	C1	H4	107.870	H2	C1	C10	112.147
H3	C1	H4	107.811	H3	C1	C10	110.413
H4	C1	C10	111.003	S5	C7	H8	109.874
S5	C7	H9	108.945	S5	C7	C10	110.062
H6	S5	C7	96.430	C7	C10	H11	107.428
C7	C10	C16	110.464	H8	C7	H9	108.314
H8	C7	C10	109.296	H9	C7	C10	110.326
C10	C16	C12	114.640	C10	C16	H17	107.808
C10	C16	H18	108.550	H11	C10	C16	108.149
C12	C16	H17	109.662	C12	C16	H18	110.154
H13	C12	H14	107.020	H13	C12	H15	107.544
H13	C12	C16	111.549	H14	C12	H15	107.350
H14	C12	C16	112.130	H15	C12	C16	111.001
H17	C16	H18	105.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	H	0.200
3	H	0.171
4	H	0.173
5	S	-0.111
6	H	0.115
7	C	-0.468
8	H	0.192
9	H	0.199
10	C	-0.100
11	H	0.167
12	C	-0.544
13	H	0.179
14	H	0.172
15	H	0.177
16	C	-0.301
17	H	0.166
18	H	0.157

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

	x	y	z	Total
	1.494	-0.841	0.625	1.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.377	2.622	-1.173
y	2.622	-45.013	-1.339
z	-1.173	-1.339	-48.183

Traceless
	x	y	z
x	-2.779	2.622	-1.173
y	2.622	3.767	-1.339
z	-1.173	-1.339	-0.988

Polar
3z²-r²	-1.977
x²-y²	-4.364
xy	2.622
xz	-1.173
yz	-1.339

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

	x	y	z
x	12.660	0.392	0.147
y	0.392	10.393	-0.185
z	0.147	-0.185	8.770

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

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 C5H12S (1-Butanethiol, 2-methyl-)

using model chemistry: LSDA/6-31G*

States and conformations

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