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	hartrees
Energy at 0K	-549.932307
Energy at 298.15K
HF Energy	-549.932307
Nuclear repulsion energy	219.873217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3121	2.40
2	A'	3276	2993	10.29
3	A'	3267	2984	0.01
4	A'	3249	2968	3.29
5	A'	3230	2951	6.70
6	A'	2891	2641	30.16
7	A'	1660	1517	3.02
8	A'	1649	1506	1.20
9	A'	1635	1493	0.33
10	A'	1626	1485	1.09
11	A'	1537	1404	0.50
12	A'	1493	1364	2.49
13	A'	1427	1303	1.70
14	A'	1334	1219	22.11
15	A'	1201	1097	0.52
16	A'	1132	1034	1.20
17	A'	1108	1012	1.32
18	A'	1014	927	5.01
19	A'	938	857	1.71
20	A'	860	786	0.37
21	A'	396	361	0.70
22	A'	330	301	0.48
23	A'	156	142	0.68
24	A"	3418	3123	4.12
25	A"	3384	3092	7.76
26	A"	3367	3076	0.10
27	A"	3334	3046	7.02
28	A"	1650	1508	4.14
29	A"	1400	1279	0.00
30	A"	1379	1259	0.03
31	A"	1309	1196	0.30
32	A"	1142	1043	0.10
33	A"	983	898	0.89
34	A"	837	764	0.36
35	A"	770	704	8.42
36	A"	239	219	0.01
37	A"	201	184	11.13
38	A"	112	102	1.04
39	A"	95	86	0.27

Atom	x (Å)	y (Å)	z (Å)
S1	1.448	-1.849	0.000
C2	-0.190	-1.012	0.000
C3	0.000	0.536	0.000
C4	-1.364	1.296	0.000
C5	-1.178	2.840	0.000
H6	0.904	-3.108	0.000
H7	-0.782	-1.304	0.895
H8	-0.782	-1.304	-0.895
H9	0.587	0.836	-0.893
H10	0.587	0.836	0.893
H11	-1.950	0.995	0.893
H12	-1.950	0.995	-0.893
H13	-2.159	3.350	0.000
H14	-0.617	3.166	0.896
H15	-0.617	3.166	-0.896

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8393	2.7902	4.2185	5.3739	1.3712	2.4638	2.4638	2.9578	2.9578	4.5198	4.5198	6.3280	5.4972	5.4972
C2	1.8393		1.5599	2.5894	3.9767	2.3637	1.1118	1.1118	2.1947	2.1947	2.8147	2.8147	4.7863	4.2947	4.2947
C3	2.7902	1.5599		1.5611	2.5873	3.7541	2.1905	2.1905	1.1100	1.1100	2.1931	2.1931	3.5470	2.8463	2.8463
C4	4.2185	2.5894	1.5611		1.5551	4.9530	2.8105	2.8105	2.1939	2.1939	1.1099	1.1099	2.2030	2.2042	2.2042
C5	5.3739	3.9767	2.5873	1.5551		6.3012	4.2579	4.2579	2.8154	2.8154	2.1905	2.1905	1.1062	1.1061	1.1061
H6	1.3712	2.3637	3.7541	4.9530	6.3012		2.6258	2.6258	4.0558	4.0558	5.0764	5.0764	7.1474	6.5174	6.5174
H7	2.4638	1.1118	2.1905	2.8105	4.2579	2.6258		1.7890	3.1064	2.5404	2.5785	3.1375	4.9356	4.4735	4.8185
H8	2.4638	1.1118	2.1905	2.8105	4.2579	2.6258	1.7890		2.5404	3.1064	3.1375	2.5785	4.9356	4.8185	4.4735
H9	2.9578	2.1947	1.1100	2.1939	2.8154	4.0558	3.1064	2.5404		1.7866	3.1064	2.5414	3.8287	3.1750	2.6229
H10	2.9578	2.1947	1.1100	2.1939	2.8154	4.0558	2.5404	3.1064	1.7866		2.5414	3.1064	3.8287	2.6229	3.1750
H11	4.5198	2.8147	2.1931	1.1099	2.1905	5.0764	2.5785	3.1375	3.1064	2.5414		1.7863	2.5278	2.5479	3.1132
H12	4.5198	2.8147	2.1931	1.1099	2.1905	5.0764	3.1375	2.5785	2.5414	3.1064	1.7863		2.5278	3.1132	2.5479
H13	6.3280	4.7863	3.5470	2.2030	1.1062	7.1474	4.9356	4.9356	3.8287	3.8287	2.5278	2.5278		1.7929	1.7929
H14	5.4972	4.2947	2.8463	2.2042	1.1061	6.5174	4.4735	4.8185	3.1750	2.6229	2.5479	3.1132	1.7929		1.7918
H15	5.4972	4.2947	2.8463	2.2042	1.1061	6.5174	4.8185	4.4735	2.6229	3.1750	3.1132	2.5479	1.7929	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.069	S1	C2	H7	110.783
S1	C2	H8	110.783	C2	S1	H6	93.681
C2	C3	C4	112.132	C2	C3	H9	109.419
C2	C3	H10	109.419	C3	C2	H7	108.998
C3	C2	H8	108.998	C3	C4	C5	112.257
C3	C4	H11	109.221	C3	C4	H12	109.221
C4	C3	H9	109.283	C4	C3	H10	109.283
C4	C5	H13	110.610	C4	C5	H14	110.708
C4	C5	H15	110.708	C5	C4	H11	109.422
C5	C4	H12	109.422	H7	C2	H8	107.136
H9	C3	H10	107.179	H11	C4	H12	107.165
H13	C5	H14	108.272	H13	C5	H15	108.272
H14	C5	H15	108.178

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

using model chemistry: PBEPBE/STO-3G

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	0.074
2	C	-0.219
3	C	-0.142
4	C	-0.139
5	C	-0.232
6	H	-0.016
7	H	0.074
8	H	0.074
9	H	0.076
10	H	0.076
11	H	0.073
12	H	0.073
13	H	0.078
14	H	0.077
15	H	0.077

	x	y	z	Total
	-0.937	-0.164	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	4.497	-0.767	0.000
y	-0.767	5.510	0.000
z	0.000	0.000	3.162

<r²>	267.245
(<r²>)^1/2	16.348

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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