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	hartrees
Energy at 0K	-555.825638
Energy at 298.15K	-555.817192
HF Energy	-554.805355
Nuclear repulsion energy	223.482923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3266	3077	59.75
2	A'	3243	3055	41.07
3	A'	3207	3021	39.24
4	A'	3200	3015	17.44
5	A'	3192	3007	30.64
6	A'	2909	2741	28.61
7	A'	1656	1561	2.34
8	A'	1645	1550	1.52
9	A'	1639	1544	3.72
10	A'	1635	1541	0.16
11	A'	1567	1477	1.41
12	A'	1551	1462	6.95
13	A'	1482	1396	14.11
14	A'	1391	1311	31.24
15	A'	1234	1162	2.13	11.50	0.25	0.40
16	A'	1140	1074	0.95
17	A'	1108	1044	0.47
18	A'	1008	950	2.37
19	A'	929	875	1.95
20	A'	807	760	6.49
21	A'	418	393	0.94
22	A'	345	325	1.22
23	A'	165	156	1.63
24	A"	3295	3105	43.16
25	A"	3265	3076	80.11
26	A"	3242	3055	10.05
27	A"	3216	3030	5.35
28	A"	1644	1549	5.42
29	A"	1458	1374	0.13
30	A"	1433	1350	1.04
31	A"	1350	1272	0.25
32	A"	1188	1120	0.89
33	A"	1010	951	1.03
34	A"	858	809	0.02
35	A"	793	747	2.23
36	A"	264	249	0.05
37	A"	206	194	19.96
38	A"	119	112	1.86
39	A"	103	97	4.28

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.836	0.000
C2	-0.225	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.313	1.297	0.000
C5	-1.093	2.806	0.000
H6	0.908	-3.090	0.000
H7	-0.794	-1.277	0.887
H8	-0.794	-1.277	-0.887
H9	0.591	0.800	-0.880
H10	0.591	0.800	0.880
H11	-1.903	1.011	0.879
H12	-1.903	1.011	-0.879
H13	-2.044	3.347	0.000
H14	-0.529	3.118	0.884
H15	-0.529	3.118	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8230	2.7343	4.1363	5.2635	1.3417	2.4203	2.4203	2.8910	2.8910	4.4388	4.4388	6.2156	5.3847	5.3847
C2	1.8230		1.5223	2.5287	3.8899	2.3894	1.0932	1.0932	2.1514	2.1514	2.7518	2.7518	4.6984	4.2084	4.2084
C3	2.7343	1.5223		1.5256	2.5341	3.7217	2.1551	2.1551	1.0965	1.0965	2.1528	2.1528	3.4881	2.7945	2.7945
C4	4.1363	2.5287	1.5256		1.5247	4.9166	2.7713	2.7713	2.1555	2.1555	1.0967	1.0967	2.1758	2.1700	2.1700
C5	5.2635	3.8899	2.5341	1.5247		6.2258	4.1886	4.1886	2.7634	2.7634	2.1568	2.1568	1.0934	1.0939	1.0939
H6	1.3417	2.3894	3.7217	4.9166	6.2258		2.6399	2.6399	4.0002	4.0002	5.0480	5.0480	7.0804	6.4322	6.4322
H7	2.4203	1.0932	2.1551	2.7713	4.1886	2.6399		1.7740	3.0582	2.4959	2.5418	3.0948	4.8704	4.4021	4.7450
H8	2.4203	1.0932	2.1551	2.7713	4.1886	2.6399	1.7740		2.4959	3.0582	3.0948	2.5418	4.8704	4.7450	4.4021
H9	2.8910	2.1514	1.0965	2.1555	2.7634	4.0002	3.0582	2.4959		1.7604	3.0591	2.5030	3.7686	3.1207	2.5742
H10	2.8910	2.1514	1.0965	2.1555	2.7634	4.0002	2.4959	3.0582	1.7604		2.5030	3.0591	3.7686	2.5742	3.1207
H11	4.4388	2.7518	2.1528	1.0967	2.1568	5.0480	2.5418	3.0948	3.0591	2.5030		1.7571	2.4997	2.5155	3.0715
H12	4.4388	2.7518	2.1528	1.0967	2.1568	5.0480	3.0948	2.5418	2.5030	3.0591	1.7571		2.4997	3.0715	2.5155
H13	6.2156	4.6984	3.4881	2.1758	1.0934	7.0804	4.8704	4.8704	3.7686	3.7686	2.4997	2.4997		1.7686	1.7686
H14	5.3847	4.2084	2.7945	2.1700	1.0939	6.4322	4.4021	4.7450	3.1207	2.5742	2.5155	3.0715	1.7686		1.7678
H15	5.3847	4.2084	2.7945	2.1700	1.0939	6.4322	4.7450	4.4021	2.5742	3.1207	3.0715	2.5155	1.7686	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.948	S1	C2	H7	109.018
S1	C2	H8	109.018	C2	S1	H6	97.927
C2	C3	C4	112.147	C2	C3	H9	109.341
C2	C3	H10	109.341	C3	C2	H7	110.239
C3	C2	H8	110.239	C3	C4	C5	112.638
C3	C4	H11	109.397	C3	C4	H12	109.397
C4	C3	H9	109.559	C4	C3	H10	109.559
C4	C5	H13	111.118	C4	C5	H14	111.150
C4	C5	H15	111.150	C5	C4	H11	109.397
C5	C4	H12	109.397	H7	C2	H8	108.341
H9	C3	H10	106.743	H11	C4	H12	106.421
H13	C5	H14	107.766	H13	C5	H15	107.766
H14	C5	H15	107.726

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

using model chemistry: G2

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: G2

States and conformations

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