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	hartrees
Energy at 0K	-556.324381
Energy at 298.15K	-556.316056
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3013	21.21
2	A	3134	3009	22.75
3	A	3111	2988	45.23
4	A	3103	2980	33.11
5	A	3064	2943	26.72
6	A	3050	2929	11.23
7	A	3048	2927	16.73
8	A	3042	2922	31.92
9	A	3021	2902	24.50
10	A	2665	2559	21.43
11	A	1539	1478	4.60
12	A	1527	1467	6.45
13	A	1526	1466	3.37
14	A	1523	1463	6.56
15	A	1511	1451	0.94
16	A	1442	1385	7.59
17	A	1439	1382	0.42
18	A	1400	1344	2.07
19	A	1346	1293	13.16
20	A	1325	1273	2.32
21	A	1290	1238	4.59
22	A	1193	1146	1.26
23	A	1134	1089	12.01
24	A	1128	1083	2.18
25	A	1040	999	0.03
26	A	1018	977	7.30
27	A	982	943	3.67
28	A	884	849	6.24
29	A	852	818	5.20
30	A	799	767	7.34
31	A	598	575	6.20
32	A	457	439	0.46
33	A	379	364	0.97
34	A	333	320	1.30
35	A	259	248	0.22
36	A	235	225	1.31
37	A	219	211	4.89
38	A	205	197	14.36
39	A	112	107	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.003	-1.208	-0.007
H2	1.216	-1.002	1.313
C3	1.193	1.589	-0.014
H4	1.392	1.633	1.063
H5	0.760	2.552	-0.313
C6	0.227	0.447	-0.346
H7	0.075	0.413	-1.433
C8	-1.138	0.624	0.339
H9	-1.470	1.654	0.143
H10	-1.002	0.552	1.427
C11	-2.224	-0.351	-0.119
H12	-2.406	-0.260	-1.197
H13	-1.939	-1.388	0.086
H14	-3.170	-0.148	0.395
H15	2.149	1.464	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3527	2.8026	3.0605	3.7800	1.8589	2.3498	2.8386	3.7852	3.0285	3.3410	3.7329	2.9493	4.3244	2.9535
H2	1.3527		2.9112	2.6530	3.9351	2.4147	3.2931	3.0221	3.9548	2.7103	3.7829	4.4686	3.4072	4.5617	3.2169
C3	2.8026	2.9112		1.0970	1.0977	1.5311	2.1545	2.5472	2.6685	2.8233	3.9308	4.2152	4.3218	4.7137	1.0936
H4	3.0605	2.6530	1.0970		1.7713	2.1790	3.0744	2.8181	3.0063	2.6515	4.2909	4.8080	4.6016	4.9424	1.7725
H5	3.7800	3.9351	1.0977	1.7713		2.1714	2.5095	2.7829	2.4469	3.1833	4.1681	4.3260	4.7922	4.8203	1.7782
C6	1.8589	2.4147	1.5311	2.1790	2.1714		1.0978	1.5377	2.1393	2.1604	2.5886	2.8565	2.8719	3.5281	2.1817
H7	2.3498	3.2931	2.1545	3.0744	2.5095	1.0978		2.1575	2.5315	3.0593	2.7565	2.5815	3.0996	3.7668	2.4939
C8	2.8386	3.0221	2.5472	2.8181	2.7829	1.5377	2.1575		1.1001	1.0992	1.5301	2.1794	2.1799	2.1745	3.5022
H9	3.7852	3.9548	2.6685	3.0063	2.4469	2.1393	2.5315	1.1001		1.7564	2.1583	2.5171	3.0780	2.4900	3.6862
H10	3.0285	2.7103	2.8233	2.6515	3.1833	2.1604	3.0593	1.0992	1.7564		2.1683	3.0855	2.5375	2.5012	3.8200
C11	3.3410	3.7829	3.9308	4.2909	4.1681	2.5886	2.7565	1.5301	2.1583	2.1683		1.0972	1.0942	1.0957	4.7530
H12	3.7329	4.4686	4.2152	4.8080	4.3260	2.8565	2.5815	2.1794	2.5171	3.0855	1.0972		1.7706	1.7702	4.9158
H13	2.9493	3.4072	4.3218	4.6016	4.7922	2.8719	3.0996	2.1799	3.0780	2.5375	1.0942	1.7706		1.7742	5.0224
H14	4.3244	4.5617	4.7137	4.9424	4.8203	3.5281	3.7668	2.1745	2.4900	2.5012	1.0957	1.7702	1.7742		5.6345
H15	2.9535	3.2169	1.0936	1.7725	1.7782	2.1817	2.4939	3.5022	3.6862	3.8200	4.7530	4.9158	5.0224	5.6345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.160	S1	C6	H7	102.180
S1	C6	C8	113.038	H2	S1	C6	96.230
C3	C6	H7	108.958	C3	C6	C8	112.197
H4	C3	H5	107.623	H4	C3	C6	110.937
H4	C3	H15	108.025	H5	C3	C6	110.287
H5	C3	H15	108.487	C6	C3	H15	111.358
C6	C8	H9	107.225	C6	C8	H10	108.888
C6	C8	C11	115.082	H7	C6	C8	108.747
C8	C11	H12	111.033	C8	C11	H13	111.249
C8	C11	H14	110.730	H9	C8	H10	106.000
H9	C8	C11	109.195	H10	C8	C11	110.033
H12	C11	H13	107.798	H12	C11	H14	107.659
H13	C11	H14	108.228

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

using model chemistry: G3B3

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	CHELPG	ESP
1	S	-0.094	-0.348	-0.343
2	H	0.088	0.185	0.195
3	C	-0.434	-0.386	-0.525
4	H	0.146	0.107	0.148
5	H	0.148	0.107	0.148
6	C	-0.234	0.167	0.099
7	H	0.168	0.112	0.157
8	C	-0.235	-0.076	-0.109
9	H	0.138	0.017	0.046
10	H	0.135	0.041	0.068
11	C	-0.447	-0.012	-0.113
12	H	0.140	0.003	0.033
13	H	0.173	-0.015	0.023
14	H	0.143	0.018	0.044
15	H	0.166	0.081	0.129

	x	y	z	Total
	-0.629	1.616	0.537	1.815
CHELPG	-0.568	1.618	0.521	1.792
AIM
ESP	-0.607	1.643	0.524	1.828

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	190.220
(<r²>)^1/2	13.792

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

using model chemistry: G3B3

States and conformations

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