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	hartrees
Energy at 0K	-556.743253
Energy at 298.15K	-556.753962
HF Energy	-556.743253
Nuclear repulsion energy	236.388578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3006	19.08
2	A	3102	3001	20.72
3	A	3083	2983	41.06
4	A	3075	2975	29.06
5	A	3040	2941	22.81
6	A	3026	2928	16.36
7	A	3023	2924	19.92
8	A	3019	2921	25.03
9	A	3001	2904	22.60
10	A	2656	2570	3.28
11	A	1509	1460	5.37
12	A	1498	1449	7.15
13	A	1496	1448	3.73
14	A	1493	1444	8.81
15	A	1482	1434	1.10
16	A	1414	1369	10.03
17	A	1413	1367	0.50
18	A	1378	1333	1.89
19	A	1330	1287	10.98
20	A	1311	1269	2.00
21	A	1274	1232	5.01
22	A	1181	1142	1.56
23	A	1119	1083	9.16
24	A	1115	1079	1.01
25	A	1028	995	0.06
26	A	1009	976	5.62
27	A	972	941	3.24
28	A	874	846	3.84
29	A	844	816	4.16
30	A	791	765	6.39
31	A	594	575	4.66
32	A	455	440	0.28
33	A	374	362	0.43
34	A	329	319	0.66
35	A	249	241	0.13
36	A	230	222	0.20
37	A	212	205	0.84
38	A	187	181	12.56
39	A	111	107	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.991	-1.207	-0.007
H2	1.230	-1.004	1.303
C3	1.196	1.582	-0.016
H4	1.392	1.630	1.056
H5	0.768	2.539	-0.321
C6	0.231	0.442	-0.341
H7	0.078	0.407	-1.422
C8	-1.131	0.627	0.339
H9	-1.459	1.653	0.141
H10	-0.997	0.552	1.421
C11	-2.218	-0.343	-0.119
H12	-2.391	-0.257	-1.194
H13	-1.943	-1.375	0.094
H14	-3.161	-0.131	0.386
H15	2.149	1.451	-0.527

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3466	2.7961	3.0563	3.7660	1.8458	2.3324	2.8263	3.7685	3.0145	3.3255	3.7085	2.9411	4.3074	2.9448
H2	1.3466		2.9024	2.6502	3.9246	2.4059	3.2771	3.0272	3.9539	2.7191	3.7878	4.4614	3.4161	4.5699	3.1958
C3	2.7961	2.9024		1.0914	1.0925	1.5286	2.1464	2.5403	2.6605	2.8168	3.9206	4.1995	4.3139	4.6991	1.0885
H4	3.0563	2.6502	1.0914		1.7646	2.1708	3.0602	2.8079	2.9936	2.6454	4.2783	4.7889	4.5912	4.9273	1.7641
H5	3.7660	3.9246	1.0925	1.7646		2.1653	2.4970	2.7744	2.4407	3.1776	4.1548	4.3079	4.7794	4.8029	1.7703
C6	1.8458	2.4059	1.5286	2.1708	2.1653		1.0922	1.5338	2.1342	2.1508	2.5813	2.8446	2.8665	3.5163	2.1746
H7	2.3324	3.2771	2.1464	3.0602	2.4970	1.0922		2.1473	2.5214	3.0431	2.7442	2.5670	3.0914	3.7483	2.4856
C8	2.8263	3.0272	2.5403	2.8079	2.7744	1.5338	2.1473		1.0944	1.0933	1.5272	2.1722	2.1745	2.1676	3.4905
H9	3.7685	3.9539	2.6605	2.9936	2.4407	2.1342	2.5214	1.0944		1.7499	2.1509	2.5096	3.0665	2.4780	3.6742
H10	3.0145	2.7191	2.8168	2.6454	3.1776	2.1508	3.0431	1.0933	1.7499		2.1602	3.0723	2.5246	2.4949	3.8071
C11	3.3255	3.7878	3.9206	4.2783	4.1548	2.5813	2.7442	1.5272	2.1509	2.1602		1.0919	1.0891	1.0906	4.7381
H12	3.7085	4.4614	4.1995	4.7889	4.3079	2.8446	2.5670	2.1722	2.5096	3.0723	1.0919		1.7632	1.7619	4.8959
H13	2.9411	3.4161	4.3139	4.5912	4.7794	2.8665	3.0914	2.1745	3.0665	2.5246	1.0891	1.7632		1.7651	5.0111
H14	4.3074	4.5699	4.6991	4.9273	4.8029	3.5163	3.7483	2.1676	2.4780	2.4949	1.0906	1.7619	1.7651		5.6150
H15	2.9448	3.1958	1.0885	1.7641	1.7703	2.1746	2.4856	3.4905	3.6742	3.8071	4.7381	4.8959	5.0111	5.6150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.572	S1	C6	H7	102.023
S1	C6	C8	113.179	H2	S1	C6	96.557
C3	C6	H7	108.826	C3	C6	C8	112.100
H4	C3	H5	107.797	H4	C3	C6	110.797
H4	C3	H15	108.044	H5	C3	C6	110.292
H5	C3	H15	108.524	C6	C3	H15	111.275
C6	C8	H9	107.412	C6	C8	H10	108.747
C6	C8	C11	114.979	H7	C6	C8	108.544
C8	C11	H12	110.976	C8	C11	H13	111.334
C8	C11	H14	110.687	H9	C8	H10	106.238
H9	C8	C11	109.145	H10	C8	C11	109.938
H12	C11	H13	107.887	H12	C11	H14	107.660
H13	C11	H14	108.153

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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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Number	Element	Mulliken
1	S	-0.390
2	H	0.071
3	C	-0.872
4	H	0.202
5	H	0.185
6	C	0.405
7	H	0.202
8	C	-0.199
9	H	0.178
10	H	0.196
11	C	-0.784
12	H	0.173
13	H	0.258
14	H	0.163
15	H	0.213

	x	y	z	Total
	-0.636	1.554	0.363	1.718
CHELPG
AIM
ESP

	x	y	z
x	11.895	-0.189	0.095
y	-0.189	11.690	-0.096
z	0.095	-0.096	9.591

<r²>	189.692
(<r²>)^1/2	13.773

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)