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	hartrees
Energy at 0K	-556.640458
Energy at 298.15K
HF Energy	-556.640458
Nuclear repulsion energy	222.007003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2992	39.70
2	A'	3068	2946	39.03
3	A'	3046	2925	39.32
4	A'	3039	2918	16.60
5	A'	3027	2907	13.12
6	A'	2682	2576	29.65
7	A'	1542	1481	3.22
8	A'	1529	1469	1.11
9	A'	1519	1459	1.89
10	A'	1516	1456	1.43
11	A'	1443	1385	1.40
12	A'	1420	1364	5.73
13	A'	1361	1307	9.68
14	A'	1276	1225	32.39
15	A'	1144	1099	1.79
16	A'	1073	1030	0.68
17	A'	1039	998	0.64
18	A'	935	898	2.57
19	A'	855	821	1.07
20	A'	739	709	4.78
21	A'	391	376	0.96
22	A'	319	307	1.09
23	A'	155	148	1.53
24	A"	3121	2997	46.52
25	A"	3111	2987	37.90
26	A"	3078	2956	17.36
27	A"	3053	2932	4.29
28	A"	1531	1470	6.23
29	A"	1351	1297	0.17
30	A"	1325	1272	0.77
31	A"	1247	1197	0.51
32	A"	1092	1049	1.02
33	A"	940	902	1.90
34	A"	803	771	0.02
35	A"	749	720	3.98
36	A"	252	242	0.04
37	A"	196	188	18.69
38	A"	114	109	1.24
39	A"	98	94	3.55

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.868	0.000
C2	-0.236	-0.987	0.000
C3	0.000	0.526	0.000
C4	-1.312	1.323	0.000
C5	-1.085	2.839	0.000
H6	0.894	-3.125	0.000
H7	-0.804	-1.283	0.888
H8	-0.804	-1.283	-0.888
H9	0.596	0.801	-0.880
H10	0.596	0.801	0.880
H11	-1.909	1.042	0.879
H12	-1.909	1.042	-0.879
H13	-2.037	3.382	0.000
H14	-0.520	3.155	0.885
H15	-0.520	3.155	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8477	2.7671	4.1803	5.3171	1.3509	2.4361	2.4361	2.9197	2.9197	4.4846	4.4846	6.2687	5.4458	5.4458
C2	1.8477		1.5306	2.5484	3.9186	2.4180	1.0948	1.0948	2.1594	2.1594	2.7727	2.7727	4.7257	4.2449	4.2449
C3	2.7671	1.5306		1.5353	2.5551	3.7583	2.1692	2.1692	1.0984	1.0984	2.1640	2.1640	3.5084	2.8227	2.8227
C4	4.1803	2.5484	1.5353		1.5322	4.9649	2.8000	2.8000	2.1656	2.1656	1.0991	1.0991	2.1828	2.1829	2.1829
C5	5.3171	3.9186	2.5551	1.5322		6.2834	4.2257	4.2257	2.7851	2.7851	2.1629	2.1629	1.0958	1.0967	1.0967
H6	1.3509	2.4180	3.7583	4.9649	6.2834		2.6572	2.6572	4.0342	4.0342	5.0979	5.0979	7.1365	6.4977	6.4977
H7	2.4361	1.0948	2.1692	2.8000	4.2257	2.6572		1.7754	3.0707	2.5107	2.5745	3.1223	4.9066	4.4473	4.7875
H8	2.4361	1.0948	2.1692	2.8000	4.2257	2.6572	1.7754		2.5107	3.0707	3.1223	2.5745	4.9066	4.7875	4.4473
H9	2.9197	2.1594	1.0984	2.1656	2.7851	4.0342	3.0707	2.5107		1.7606	3.0708	2.5169	3.7912	3.1473	2.6057
H10	2.9197	2.1594	1.0984	2.1656	2.7851	4.0342	2.5107	3.0707	1.7606		2.5169	3.0708	3.7912	2.6057	3.1473
H11	4.4846	2.7727	2.1640	1.0991	2.1629	5.0979	2.5745	3.1223	3.0708	2.5169		1.7578	2.5031	2.5285	3.0829
H12	4.4846	2.7727	2.1640	1.0991	2.1629	5.0979	3.1223	2.5745	2.5169	3.0708	1.7578		2.5031	3.0829	2.5285
H13	6.2687	4.7257	3.5084	2.1828	1.0958	7.1365	4.9066	4.9066	3.7912	3.7912	2.5031	2.5031		1.7706	1.7706
H14	5.4458	4.2449	2.8227	2.1829	1.0967	6.4977	4.4473	4.7875	3.1473	2.6057	2.5285	3.0829	1.7706		1.7699
H15	5.4458	4.2449	2.8227	2.1829	1.0967	6.4977	4.7875	4.4473	2.6057	3.1473	3.0829	2.5285	1.7706	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.629	S1	C2	H7	109.079
S1	C2	H8	109.079	C2	S1	H6	96.997
C2	C3	C4	112.445	C2	C3	H9	109.340
C2	C3	H10	109.340	C3	C2	H7	110.329
C3	C2	H8	110.329	C3	C4	C5	112.805
C3	C4	H11	109.337	C3	C4	H12	109.337
C4	C3	H9	109.501	C4	C3	H10	109.501
C4	C5	H13	111.243	C4	C5	H14	111.193
C4	C5	H15	111.193	C5	C4	H11	109.474
C5	C4	H12	109.474	H7	C2	H8	108.364
H9	C3	H10	106.537	H11	C4	H12	106.199
H13	C5	H14	107.722	H13	C5	H15	107.722
H14	C5	H15	107.591

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

using model chemistry: B3LYP/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	-0.089
2	C	-0.399
3	C	-0.259
4	C	-0.250
5	C	-0.442
6	H	0.088
7	H	0.171
8	H	0.171
9	H	0.151
10	H	0.151
11	H	0.135
12	H	0.135
13	H	0.146
14	H	0.146
15	H	0.146

	x	y	z	Total
	-1.842	0.237	0.000	1.857
CHELPG
AIM
ESP

	x	y	z
x	8.853	-1.467	0.000
y	-1.467	10.457	0.000
z	0.000	0.000	7.143

<r²>	265.316
(<r²>)^1/2	16.289

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

using model chemistry: B3LYP/6-31G*

States and conformations

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