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	hartrees
Energy at 0K	-555.638407
Energy at 298.15K	-555.649316
HF Energy	-554.824523
Nuclear repulsion energy	237.527591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3007	30.78
2	A	3227	3006	11.69
3	A	3206	2987	40.53
4	A	3198	2979	32.67
5	A	3157	2941	25.11
6	A	3141	2926	5.58
7	A	3128	2914	22.62
8	A	3121	2907	35.22
9	A	3109	2896	22.04
10	A	2794	2603	11.08
11	A	1562	1455	5.52
12	A	1549	1443	9.65
13	A	1548	1442	4.31
14	A	1546	1440	5.85
15	A	1538	1433	1.13
16	A	1473	1372	10.29
17	A	1470	1370	0.70
18	A	1434	1336	1.19
19	A	1378	1284	11.34
20	A	1349	1257	0.45
21	A	1319	1228	3.49
22	A	1227	1143	1.12
23	A	1167	1087	7.66
24	A	1162	1083	4.57
25	A	1077	1003	0.18
26	A	1046	974	4.18
27	A	1002	933	1.87
28	A	919	857	8.45
29	A	890	829	2.68
30	A	816	760	4.74
31	A	647	602	2.97
32	A	471	438	0.44
33	A	392	365	1.30
34	A	345	321	1.17
35	A	261	243	0.52
36	A	237	221	0.90
37	A	223	208	1.37
38	A	207	193	15.91
39	A	110	102	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.967	-1.210	-0.004
H2	1.198	-0.965	1.288
C3	1.212	1.559	-0.015
H4	1.398	1.600	1.058
H5	0.795	2.519	-0.322
C6	0.236	0.434	-0.348
H7	0.079	0.406	-1.427
C8	-1.116	0.639	0.337
H9	-1.433	1.665	0.131
H10	-0.980	0.567	1.418
C11	-2.205	-0.325	-0.117
H12	-2.370	-0.242	-1.192
H13	-1.936	-1.355	0.104
H14	-3.146	-0.101	0.384
H15	2.163	1.414	-0.520

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3345	2.7793	3.0347	3.7457	1.8312	2.3290	2.8058	3.7467	2.9950	3.2953	3.6715	2.9087	4.2770	2.9292
H2	1.3345		2.8407	2.5838	3.8589	2.3572	3.2406	2.9719	3.8956	2.6662	3.7372	4.4043	3.3728	4.5202	3.1401
C3	2.7793	2.8407		1.0900	1.0903	1.5256	2.1456	2.5269	2.6504	2.8002	3.9032	4.1773	4.2909	4.6797	1.0869
H4	3.0347	2.5838	1.0900		1.7638	2.1648	3.0562	2.7864	2.9798	2.6180	4.2515	4.7592	4.5566	4.8989	1.7634
H5	3.7457	3.8589	1.0903	1.7638		2.1585	2.4891	2.7596	2.4283	3.1601	4.1388	4.2882	4.7585	4.7842	1.7696
C6	1.8312	2.3572	1.5256	2.1648	2.1585		1.0911	1.5291	2.1280	2.1483	2.5672	2.8211	2.8500	3.5011	2.1686
H7	2.3290	3.2406	2.1456	3.0562	2.4891	1.0911		2.1431	2.5091	3.0403	2.7330	2.5439	3.0832	3.7329	2.4859
C8	2.8058	2.9719	2.5269	2.7864	2.7596	1.5291	2.1431		1.0927	1.0924	1.5244	2.1643	2.1690	2.1614	3.4762
H9	3.7467	3.8956	2.6504	2.9798	2.4283	2.1280	2.5091	1.0927		1.7514	2.1487	2.5019	3.0612	2.4730	3.6628
H10	2.9950	2.6662	2.8002	2.6180	3.1601	2.1483	3.0403	1.0924	1.7514		2.1578	3.0655	2.5174	2.4917	3.7885
C11	3.2953	3.7372	3.9032	4.2515	4.1388	2.5672	2.7330	1.5244	2.1487	2.1578		1.0899	1.0872	1.0886	4.7190
H12	3.6715	4.4043	4.1773	4.7592	4.2882	2.8211	2.5439	2.1643	2.5019	3.0655	1.0899		1.7622	1.7615	4.8719
H13	2.9087	3.3728	4.2909	4.5566	4.7585	2.8500	3.0832	2.1690	3.0612	2.5174	1.0872	1.7622		1.7645	4.9858
H14	4.2770	4.5202	4.6797	4.8989	4.7842	3.5011	3.7329	2.1614	2.4730	2.4917	1.0886	1.7615	1.7645		5.5941
H15	2.9292	3.1401	1.0869	1.7634	1.7696	2.1686	2.4859	3.4762	3.6628	3.7885	4.7190	4.8719	4.9858	5.5941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.459	S1	C6	H7	102.730
S1	C6	C8	112.920	H2	S1	C6	94.959
C3	C6	H7	109.035	C3	C6	C8	111.631
H4	C3	H5	107.993	H4	C3	C6	110.615
H4	C3	H15	108.201	H5	C3	C6	110.095
H5	C3	H15	108.744	C6	C3	H15	111.106
C6	C8	H9	107.352	C6	C8	H10	108.925
C6	C8	C11	114.433	H7	C6	C8	108.600
C8	C11	H12	110.662	C8	C11	H13	111.202
C8	C11	H14	110.506	H9	C8	H10	106.549
H9	C8	C11	109.263	H10	C8	C11	109.997
H12	C11	H13	108.074	H12	C11	H14	107.909
H13	C11	H14	108.377

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

using model chemistry: MP3=FULL/6-31+G**

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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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