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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

Atom	x (Å)	y (Å)	z (Å)
S1	1.374	-1.931	0.000
C2	-0.291	-0.967	0.000
C3	0.000	0.536	0.000
C4	-1.299	1.373	0.000
C5	-1.021	2.889	0.000
H6	0.819	-3.199	0.000
H7	-0.851	-1.264	0.896
H8	-0.851	-1.264	-0.896
H9	0.604	0.795	-0.885
H10	0.604	0.795	0.885
H11	-1.904	1.107	0.884
H12	-1.904	1.107	-0.884
H13	-1.957	3.465	0.000
H14	-0.442	3.182	0.889
H15	-0.442	3.182	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9240	2.8242	4.2502	5.3818	1.3846	2.4900	2.4900	2.9676	2.9676	4.5559	4.5559	6.3417	5.4982	5.4982
C2	1.9240		1.5317	2.5485	3.9244	2.4931	1.0975	1.0975	2.1655	2.1655	2.7724	2.7724	4.7354	4.2462	4.2462
C3	2.8242	1.5317		1.5452	2.5642	3.8246	2.1837	2.1837	1.1021	1.1021	2.1751	2.1751	3.5226	2.8258	2.8258
C4	4.2502	2.5485	1.5452		1.5406	5.0396	2.8212	2.8212	2.1767	2.1767	1.1037	1.1037	2.1930	2.1900	2.1900
C5	5.3818	3.9244	2.5642	1.5406		6.3601	4.2516	4.2516	2.7940	2.7940	2.1758	2.1758	1.0998	1.1009	1.1009
H6	1.3846	2.4931	3.8246	5.0396	6.3601		2.7092	2.7092	4.0968	4.0968	5.1715	5.1715	7.2199	6.5654	6.5654
H7	2.4900	1.0975	2.1837	2.8212	4.2516	2.7092		1.7922	3.0867	2.5209	2.5944	3.1465	4.9388	4.4647	4.8085
H8	2.4900	1.0975	2.1837	2.8212	4.2516	2.7092	1.7922		2.5209	3.0867	3.1465	2.5944	4.9388	4.8085	4.4647
H9	2.9676	2.1655	1.1021	2.1767	2.7940	4.0968	3.0867	2.5209		1.7704	3.0845	2.5265	3.8043	3.1528	2.6061
H10	2.9676	2.1655	1.1021	2.1767	2.7940	4.0968	2.5209	3.0867	1.7704		2.5265	3.0845	3.8043	2.6061	3.1528
H11	4.5559	2.7724	2.1751	1.1037	2.1758	5.1715	2.5944	3.1465	3.0845	2.5265		1.7685	2.5188	2.5378	3.0961
H12	4.5559	2.7724	2.1751	1.1037	2.1758	5.1715	3.1465	2.5944	2.5265	3.0845	1.7685		2.5188	3.0961	2.5378
H13	6.3417	4.7354	3.5226	2.1930	1.0998	7.2199	4.9388	4.9388	3.8043	3.8043	2.5188	2.5188		1.7797	1.7797
H14	5.4982	4.2462	2.8258	2.1900	1.1009	6.5654	4.4647	4.8085	3.1528	2.6061	2.5378	3.0961	1.7797		1.7784
H15	5.4982	4.2462	2.8258	2.1900	1.1009	6.5654	4.8085	4.4647	2.6061	3.1528	3.0961	2.5378	1.7797	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.094	S1	C2	H7	107.836
S1	C2	H8	107.836	C2	S1	H6	96.426
C2	C3	C4	111.840	C2	C3	H9	109.528
C2	C3	H10	109.528	C3	C2	H7	111.241
C3	C2	H8	111.241	C3	C4	C5	112.395
C3	C4	H11	109.263	C3	C4	H12	109.263
C4	C3	H9	109.475	C4	C3	H10	109.475
C4	C5	H13	111.215	C4	C5	H14	110.919
C4	C5	H15	110.919	C5	C4	H11	109.632
C5	C4	H12	109.632	H7	C2	H8	109.470
H9	C3	H10	106.867	H11	C4	H12	106.480
H13	C5	H14	107.944	H13	C5	H15	107.944
H14	C5	H15	107.755

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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Number	Element	Mulliken
1	S	-0.006
2	C	-0.473
3	C	-0.244
4	C	-0.257
5	C	-0.422
6	H	0.045
7	H	0.176
8	H	0.176
9	H	0.154
10	H	0.154
11	H	0.135
12	H	0.135
13	H	0.141
14	H	0.143
15	H	0.143

	x	y	z	Total
	-2.144	0.339	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	9.039	-1.581	0.000
y	-1.581	10.957	0.000
z	0.000	0.000	6.986

<r²>	271.298
(<r²>)^1/2	16.471

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)