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	hartrees
Energy at 0K	-556.478090
Energy at 298.15K
HF Energy	-556.478090
Nuclear repulsion energy	219.195850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3071	50.54
2	A'	3029	3029	37.18
3	A'	2990	2990	39.56
4	A'	2984	2984	28.48
5	A'	2969	2969	25.45
6	A'	2462	2462	71.89
7	A'	1531	1531	6.23
8	A'	1517	1517	1.19
9	A'	1510	1510	1.44
10	A'	1499	1499	1.94
11	A'	1431	1431	1.92
12	A'	1388	1388	4.83
13	A'	1350	1350	9.56
14	A'	1265	1265	35.65
15	A'	1128	1128	3.54
16	A'	1063	1063	2.21
17	A'	1023	1023	1.83
18	A'	914	914	2.77
19	A'	803	803	2.55
20	A'	670	670	9.95
21	A'	391	391	1.42
22	A'	309	309	2.51
23	A'	150	150	2.30
24	A"	3099	3099	42.82
25	A"	3068	3068	65.67
26	A"	3038	3038	15.91
27	A"	3004	3004	7.34
28	A"	1518	1518	7.74
29	A"	1338	1338	0.11
30	A"	1315	1315	0.65
31	A"	1238	1238	0.59
32	A"	1078	1078	0.50
33	A"	939	939	2.48
34	A"	805	805	0.03
35	A"	753	753	6.03
36	A"	234	234	0.00
37	A"	130	130	11.25
38	A"	96	96	0.95
39	A"	73	73	17.44

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: B97D3/6-31G

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 C4H9SH (1-Butanethiol)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)