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	-593.802114
Energy at 298.15K	-593.814836
Nuclear repulsion energy	304.008579

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'	3069	3012	33.12
2	A'	3057	3000	45.06
3	A'	2998	2942	25.62
4	A'	2980	2924	10.88
5	A'	2972	2916	21.10
6	A'	2959	2904	4.76
7	A'	2617	2568	20.37
8	A'	1471	1443	12.80
9	A'	1464	1437	14.50
10	A'	1449	1422	1.76
11	A'	1439	1412	7.56
12	A'	1381	1355	13.00
13	A'	1347	1322	5.52
14	A'	1311	1287	19.37
15	A'	1226	1203	8.12
16	A'	1185	1163	1.75
17	A'	1129	1108	2.24
18	A'	1014	995	0.74
19	A'	979	961	3.80
20	A'	867	850	0.36
21	A'	798	783	2.59
22	A'	770	756	4.34
23	A'	514	505	2.31
24	A'	366	359	0.39
25	A'	253	249	1.29
26	A'	240	236	0.05
27	A'	185	182	2.60
28	A"	3068	3011	7.71
29	A"	3058	3001	2.10
30	A"	3052	2995	20.11
31	A"	3011	2955	8.28
32	A"	2977	2921	21.03
33	A"	1453	1426	0.62
34	A"	1439	1412	1.13
35	A"	1367	1342	20.27
36	A"	1331	1306	0.19
37	A"	1275	1251	0.00
38	A"	1188	1166	1.24
39	A"	1086	1065	1.41
40	A"	975	957	0.08
41	A"	925	908	1.32
42	A"	898	881	0.75
43	A"	756	742	3.88
44	A"	361	354	0.03
45	A"	235	231	0.82
46	A"	191	187	19.65
47	A"	92	91	0.28
48	A"	51	50	8.71

Unscaled Zero Point Vibrational Energy (zpe) 34414.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33770.7 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 LSDA/6-31G*

A	B	C
0.19988	0.04119	0.03848

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.395	0.000
H2	2.545	0.202	0.000
S3	-2.143	1.308	0.000
H4	-3.248	0.514	0.000
C5	-0.908	-0.025	0.000
C6	0.464	0.609	0.000
C7	1.610	-1.255	1.247
C8	1.610	-1.255	-1.247
H9	-1.043	-0.658	0.895
H10	-1.043	-0.658	-0.895
H11	0.552	1.267	-0.888
H12	0.552	1.267	0.888
H13	2.502	-1.905	-1.283
H14	2.502	-1.905	1.283
H15	0.726	-1.919	1.276
H16	0.726	-1.919	-1.276
H17	1.599	-0.642	2.166
H18	1.599	-0.642	-2.166

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1090	4.1218	4.9432	2.5457	1.5245	1.5151	1.5151	2.8129	2.8129	2.1607	2.1607	2.1726	2.1726	2.1752	2.1752	2.1803	2.1803
H2	1.1090		4.8167	5.8018	3.4608	2.1208	2.1336	2.1336	3.7968	3.7968	2.4272	2.4272	2.4671	2.4671	3.0715	3.0715	2.5099	2.5099
S3	4.1218	4.8167		1.3609	1.8172	2.6987	4.7131	4.7131	2.4237	2.4237	2.8383	2.8383	5.7919	5.7919	4.5022	4.5022	4.7432	4.7432
H4	4.9432	5.8018	1.3609		2.4015	3.7133	5.3192	5.3192	2.6529	2.6529	3.9751	3.9751	6.3692	6.3692	4.8314	4.8314	5.4340	5.4340
C5	2.5457	3.4608	1.8172	2.4015		1.5117	3.0679	3.0679	1.1044	1.1044	2.1427	2.1427	4.0999	4.0999	2.8077	2.8077	3.3705	3.3705
C6	1.5245	2.1208	2.6987	3.7133	1.5117		2.5193	2.5193	2.1627	2.1627	1.1081	1.1081	3.4818	3.4818	2.8439	2.8439	2.7473	2.7473
C7	1.5151	2.1336	4.7131	5.3192	3.0679	2.5193		2.4948	2.7427	3.4627	3.4693	2.7581	2.7604	1.1040	1.1061	2.7549	1.1047	3.4683
C8	1.5151	2.1336	4.7131	5.3192	3.0679	2.5193	2.4948		3.4627	2.7427	2.7581	3.4693	1.1040	2.7604	2.7549	1.1061	3.4683	1.1047
H9	2.8129	3.7968	2.4237	2.6529	1.1044	2.1627	2.7427	3.4627		1.7909	3.0705	2.4997	4.3440	3.7783	2.2057	3.0717	2.9321	4.0443
H10	2.8129	3.7968	2.4237	2.6529	1.1044	2.1627	3.4627	2.7427	1.7909		2.4997	3.0705	3.7783	4.3440	3.0717	2.2057	4.0443	2.9321
H11	2.1607	2.4272	2.8383	3.9751	2.1427	1.1081	3.4693	2.7581	3.0705	2.4997		1.7753	3.7438	4.3094	3.8545	3.2136	3.7502	2.5244
H12	2.1607	2.4272	2.8383	3.9751	2.1427	1.1081	2.7581	3.4693	2.4997	3.0705	1.7753		4.3094	3.7438	3.2136	3.8545	2.5244	3.7502
H13	2.1726	2.4671	5.7919	6.3692	4.0999	3.4818	2.7604	1.1040	4.3440	3.7783	3.7438	4.3094		2.5656	3.1148	1.7762	3.7824	1.7864
H14	2.1726	2.4671	5.7919	6.3692	4.0999	3.4818	1.1040	2.7604	3.7783	4.3440	4.3094	3.7438	2.5656		1.7762	3.1148	1.7864	3.7824
H15	2.1752	3.0715	4.5022	4.8314	2.8077	2.8439	1.1061	2.7549	2.2057	3.0717	3.8545	3.2136	3.1148	1.7762		2.5517	1.7848	3.7737
H16	2.1752	3.0715	4.5022	4.8314	2.8077	2.8439	2.7549	1.1061	3.0717	2.2057	3.2136	3.8545	1.7762	3.1148	2.5517		3.7737	1.7848
H17	2.1803	2.5099	4.7432	5.4340	3.3705	2.7473	1.1047	3.4683	2.9321	4.0443	3.7502	2.5244	3.7824	1.7864	1.7848	3.7737		4.3325
H18	2.1803	2.5099	4.7432	5.4340	3.3705	2.7473	3.4683	1.1047	4.0443	2.9321	2.5244	3.7502	1.7864	3.7824	3.7737	1.7848	4.3325

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	113.958	C1	C6	H11	109.300
C1	C6	H12	109.300	C1	C7	H14	111.130
C1	C7	H15	111.207	C1	C7	H17	111.704
C1	C8	H13	111.130	C1	C8	H16	111.207
C1	C8	H18	111.704	H2	C1	C6	106.208
H2	C1	C7	107.795	H2	C1	C8	107.795
S3	C5	C6	107.977	S3	C5	H9	109.691
S3	C5	H10	109.691	H4	S3	C5	97.123
C5	C6	H11	108.774	C5	C6	H12	108.774
C6	C1	C7	111.958	C6	C1	C8	111.958
C6	C5	H9	110.560	C6	C5	H10	110.560
C7	C1	C8	110.840	H9	C5	H10	108.357
H11	C6	H12	106.466	H13	C8	H16	106.966
H13	C8	H18	107.957	H14	C7	H15	106.966
H14	C7	H17	107.957	H15	C7	H17	107.667
H16	C8	H18	107.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.097
2	H	0.161
3	S	-0.104
4	H	0.115
5	C	-0.472
6	C	-0.324
7	C	-0.533
8	C	-0.533
9	H	0.201
10	H	0.201
11	H	0.177
12	H	0.177
13	H	0.174
14	H	0.174
15	H	0.166
16	H	0.166
17	H	0.174
18	H	0.174

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

	x	y	z	Total
	0.720	-1.751	0.000	1.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.917	3.688	0.000
y	3.688	-50.239	0.000
z	0.000	0.000	-48.720

Traceless
	x	y	z
x	4.563	3.688	0.000
y	3.688	-3.421	0.000
z	0.000	0.000	-1.142

Polar
3z²-r²	-2.285
x²-y²	5.322
xy	3.688
xz	0.000
yz	0.000

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

	x	y	z
x	12.252	-1.474	0.000
y	-1.474	10.178	0.000
z	0.000	0.000	9.291

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-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, 3-methyl-)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)