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	hartrees
Energy at 0K	-556.623890
Energy at 298.15K
HF Energy	-556.623890
Nuclear repulsion energy	223.276434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	2995	34.27
2	A'	3086	2938	35.99
3	A'	3063	2915	48.10
4	A'	3060	2913	14.51
5	A'	3051	2904	11.89
6	A'	2736	2604	13.28
7	A'	1517	1443	8.62
8	A'	1505	1432	2.10
9	A'	1498	1426	1.74
10	A'	1493	1421	1.23
11	A'	1423	1354	4.43
12	A'	1410	1342	5.54
13	A'	1348	1283	12.24
14	A'	1265	1204	21.81
15	A'	1146	1091	2.56
16	A'	1091	1038	0.47
17	A'	1054	1003	0.31
18	A'	939	894	3.15
19	A'	864	822	1.88
20	A'	763	727	3.10
21	A'	393	374	0.95
22	A'	324	308	1.05
23	A'	154	147	1.62
24	A"	3147	2996	33.39
25	A"	3141	2989	32.10
26	A"	3109	2959	16.51
27	A"	3085	2937	2.89
28	A"	1508	1435	10.01
29	A"	1340	1275	0.32
30	A"	1315	1251	1.04
31	A"	1235	1175	0.75
32	A"	1087	1035	1.26
33	A"	934	889	1.85
34	A"	798	760	0.02
35	A"	744	709	4.14
36	A"	250	238	0.00
37	A"	172	164	17.59
38	A"	112	107	1.04
39	A"	97	93	4.89

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.849	0.000
C2	-0.231	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.308	1.310	0.000
C5	-1.085	2.819	0.000
H6	0.899	-3.103	0.000
H7	-0.797	-1.281	0.887
H8	-0.797	-1.281	-0.887
H9	0.595	0.796	-0.879
H10	0.595	0.796	0.879
H11	-1.903	1.027	0.878
H12	-1.903	1.027	-0.878
H13	-2.034	3.361	0.000
H14	-0.521	3.135	0.883
H15	-0.521	3.135	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8301	2.7434	4.1497	5.2800	1.3437	2.4214	2.4214	2.8970	2.8970	4.4541	4.4541	6.2306	5.4077	5.4077
C2	1.8301		1.5235	2.5358	3.8991	2.3997	1.0932	1.0932	2.1517	2.1517	2.7600	2.7600	4.7058	4.2239	4.2239
C3	2.7434	1.5235		1.5279	2.5416	3.7329	2.1600	2.1600	1.0966	1.0966	2.1557	2.1557	3.4938	2.8083	2.8083
C4	4.1497	2.5358	1.5279		1.5253	4.9339	2.7854	2.7854	2.1579	2.1579	1.0970	1.0970	2.1758	2.1747	2.1747
C5	5.2800	3.8991	2.5416	1.5253		6.2450	4.2040	4.2040	2.7718	2.7718	2.1559	2.1559	1.0933	1.0944	1.0944
H6	1.3437	2.3997	3.7329	4.9339	6.2450		2.6430	2.6430	4.0086	4.0086	5.0674	5.0674	7.0981	6.4578	6.4578
H7	2.4214	1.0932	2.1600	2.7854	4.2040	2.6430		1.7745	3.0612	2.5002	2.5590	3.1086	4.8847	4.4239	4.7650
H8	2.4214	1.0932	2.1600	2.7854	4.2040	2.6430	1.7745		2.5002	3.0612	3.1086	2.5590	4.8847	4.7650	4.4239
H9	2.8970	2.1517	1.0966	2.1579	2.7718	4.0086	3.0612	2.5002		1.7581	3.0619	2.5079	3.7763	3.1333	2.5908
H10	2.8970	2.1517	1.0966	2.1579	2.7718	4.0086	2.5002	3.0612	1.7581		2.5079	3.0619	3.7763	2.5908	3.1333
H11	4.4541	2.7600	2.1557	1.0970	2.1559	5.0674	2.5590	3.1086	3.0619	2.5079		1.7551	2.4965	2.5198	3.0740
H12	4.4541	2.7600	2.1557	1.0970	2.1559	5.0674	3.1086	2.5590	2.5079	3.0619	1.7551		2.4965	3.0740	2.5198
H13	6.2306	4.7058	3.4938	2.1758	1.0933	7.0981	4.8847	4.8847	3.7763	3.7763	2.4965	2.4965		1.7666	1.7666
H14	5.4077	4.2239	2.8083	2.1747	1.0944	6.4578	4.4239	4.7650	3.1333	2.5908	2.5198	3.0740	1.7666		1.7663
H15	5.4077	4.2239	2.8083	2.1747	1.0944	6.4578	4.7650	4.4239	2.5908	3.1333	3.0740	2.5198	1.7666	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.441	S1	C2	H7	109.245
S1	C2	H8	109.245	C2	S1	H6	97.052
C2	C3	C4	112.408	C2	C3	H9	109.332
C2	C3	H10	109.332	C3	C2	H7	110.189
C3	C2	H8	110.189	C3	C4	C5	112.700
C3	C4	H11	109.324	C3	C4	H12	109.324
C4	C3	H9	109.519	C4	C3	H10	109.519
C4	C5	H13	111.312	C4	C5	H14	111.163
C4	C5	H15	111.163	C5	C4	H11	109.515
C5	C4	H12	109.515	H7	C2	H8	108.508
H9	C3	H10	106.560	H11	C4	H12	106.256
H13	C5	H14	107.709	H13	C5	H15	107.709
H14	C5	H15	107.607

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.124
2	C	-0.489
3	C	-0.236
4	C	-0.181
5	C	-0.626
6	H	0.071
7	H	0.199
8	H	0.199
9	H	0.178
10	H	0.178
11	H	0.163
12	H	0.163
13	H	0.169
14	H	0.167
15	H	0.167

	x	y	z	Total
	-1.882	0.205	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	9.917	-1.479	0.000
y	-1.479	11.314	0.000
z	0.000	0.000	8.504

<r²>	262.460
(<r²>)^1/2	16.201

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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