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	hartrees
Energy at 0K	-556.605227
Energy at 298.15K
HF Energy	-556.605227
Nuclear repulsion energy	223.307923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2991	33.83
2	A'	3095	2935	36.79
3	A'	3073	2914	39.96
4	A'	3069	2911	14.32
5	A'	3059	2901	11.06
6	A'	2735	2594	25.28
7	A'	1543	1463	5.45
8	A'	1530	1451	1.64
9	A'	1522	1443	1.86
10	A'	1518	1439	1.46
11	A'	1445	1371	2.93
12	A'	1428	1354	5.71
13	A'	1364	1293	11.20
14	A'	1278	1212	24.64
15	A'	1156	1097	2.49
16	A'	1096	1039	0.51
17	A'	1061	1006	0.60
18	A'	947	898	3.58
19	A'	870	825	1.48
20	A'	767	728	3.62
21	A'	393	373	0.94
22	A'	324	307	1.02
23	A'	154	146	1.62
24	A"	3154	2991	47.99
25	A"	3149	2986	23.92
26	A"	3116	2954	15.83
27	A"	3092	2932	3.26
28	A"	1534	1454	7.96
29	A"	1355	1285	0.20
30	A"	1330	1261	0.82
31	A"	1250	1185	0.68
32	A"	1099	1043	1.11
33	A"	943	894	2.20
34	A"	804	763	0.02
35	A"	750	711	5.03
36	A"	253	240	0.03
37	A"	188	178	19.98
38	A"	113	107	1.43
39	A"	99	94	4.75

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.846	0.000
C2	-0.230	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.309	1.307	0.000
C5	-1.087	2.816	0.000
H6	0.902	-3.102	0.000
H7	-0.798	-1.281	0.887
H8	-0.798	-1.281	-0.887
H9	0.595	0.797	-0.879
H10	0.595	0.797	0.879
H11	-1.904	1.024	0.878
H12	-1.904	1.024	-0.878
H13	-2.038	3.357	0.000
H14	-0.523	3.132	0.884
H15	-0.523	3.132	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8296	2.7420	4.1477	5.2770	1.3453	2.4224	2.4224	2.8955	2.8955	4.4523	4.4523	6.2283	5.4043	5.4043
C2	1.8296		1.5236	2.5346	3.8972	2.3995	1.0937	1.0937	2.1522	2.1522	2.7589	2.7589	4.7044	4.2220	4.2220
C3	2.7420	1.5236		1.5277	2.5400	3.7327	2.1607	2.1607	1.0970	1.0970	2.1562	2.1562	3.4930	2.8065	2.8065
C4	4.1477	2.5346	1.5277		1.5248	4.9325	2.7838	2.7838	2.1586	2.1586	1.0975	1.0975	2.1755	2.1746	2.1746
C5	5.2770	3.8972	2.5400	1.5248		6.2430	4.2020	4.2020	2.7709	2.7709	2.1562	2.1562	1.0940	1.0950	1.0950
H6	1.3453	2.3995	3.7327	4.9325	6.2430		2.6435	2.6435	4.0085	4.0085	5.0658	5.0658	7.0965	6.4556	6.4556
H7	2.4224	1.0937	2.1607	2.7838	4.2020	2.6435		1.7739	3.0622	2.5016	2.5569	3.1067	4.8828	4.4220	4.7633
H8	2.4224	1.0937	2.1607	2.7838	4.2020	2.6435	1.7739		2.5016	3.0622	3.1067	2.5569	4.8828	4.7633	4.4220
H9	2.8955	2.1522	1.0970	2.1586	2.7709	4.0085	3.0622	2.5016		1.7584	3.0630	2.5090	3.7761	3.1322	2.5890
H10	2.8955	2.1522	1.0970	2.1586	2.7709	4.0085	2.5016	3.0622	1.7584		2.5090	3.0630	3.7761	2.5890	3.1322
H11	4.4523	2.7589	2.1562	1.0975	2.1562	5.0658	2.5569	3.1067	3.0630	2.5090		1.7556	2.4968	2.5203	3.0748
H12	4.4523	2.7589	2.1562	1.0975	2.1562	5.0658	3.1067	2.5569	2.5090	3.0630	1.7556		2.4968	3.0748	2.5203
H13	6.2283	4.7044	3.4930	2.1755	1.0940	7.0965	4.8828	4.8828	3.7761	3.7761	2.4968	2.4968		1.7679	1.7679
H14	5.4043	4.2220	2.8065	2.1746	1.0950	6.4556	4.4220	4.7633	3.1322	2.5890	2.5203	3.0748	1.7679		1.7673
H15	5.4043	4.2220	2.8065	2.1746	1.0950	6.4556	4.7633	4.4220	2.5890	3.1322	3.0748	2.5203	1.7679	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.372	S1	C2	H7	109.328
S1	C2	H8	109.328	C2	S1	H6	97.004
C2	C3	C4	112.327	C2	C3	H9	109.340
C2	C3	H10	109.340	C3	C2	H7	110.203
C3	C2	H8	110.203	C3	C4	C5	112.629
C3	C4	H11	109.344	C3	C4	H12	109.344
C4	C3	H9	109.559	C4	C3	H10	109.559
C4	C5	H13	111.287	C4	C5	H14	111.154
C4	C5	H15	111.154	C5	C4	H11	109.547
C5	C4	H12	109.547	H7	C2	H8	108.384
H9	C3	H10	106.546	H11	C4	H12	106.228
H13	C5	H14	107.734	H13	C5	H15	107.734
H14	C5	H15	107.602

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

using model chemistry: mPW1PW91/6-31G*

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	-0.087
2	C	-0.474
3	C	-0.326
4	C	-0.317
5	C	-0.518
6	H	0.104
7	H	0.201
8	H	0.201
9	H	0.183
10	H	0.183
11	H	0.166
12	H	0.166
13	H	0.174
14	H	0.173
15	H	0.173

	x	y	z
x	8.779	-1.404	0.000
y	-1.404	10.309	0.000
z	0.000	0.000	7.127

<r²>	261.820
(<r²>)^1/2	16.181

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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