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	hartrees
Energy at 0K	-555.831087
Energy at 298.15K	-555.822752
HF Energy	-554.804554
Nuclear repulsion energy	223.192798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3255	3255	57.33
2	A'	3227	3227	41.42
3	A'	3193	3193	35.25
4	A'	3185	3185	17.08
5	A'	3178	3178	34.10
6	A'	2908	2908	28.78
7	A'	1647	1647	2.63
8	A'	1636	1636	1.33
9	A'	1628	1628	3.70
10	A'	1625	1625	0.17
11	A'	1556	1556	2.01
12	A'	1541	1541	6.67
13	A'	1470	1470	13.84
14	A'	1379	1379	30.09
15	A'	1227	1227	2.16	11.50	0.23	0.37
16	A'	1136	1136	0.85
17	A'	1104	1104	0.46
18	A'	1004	1004	2.45
19	A'	925	925	1.96
20	A'	803	803	6.71
21	A'	416	416	0.95
22	A'	343	343	1.24
23	A'	164	164	1.60
24	A"	3283	3283	43.79
25	A"	3254	3254	77.32
26	A"	3232	3232	9.34
27	A"	3205	3205	5.16
28	A"	1635	1635	5.54
29	A"	1451	1451	0.12
30	A"	1425	1425	0.99
31	A"	1341	1341	0.27
32	A"	1180	1180	0.82
33	A"	1002	1002	1.06
34	A"	851	851	0.01
35	A"	787	787	2.44
36	A"	265	265	0.06
37	A"	211	211	20.23
38	A"	120	120	2.01
39	A"	104	104	3.73

Atom	x (Å)	y (Å)	z (Å)
S1	1.401	-1.845	0.000
C2	-0.215	-0.987	0.000
C3	0.000	0.527	0.000
C4	-1.323	1.299	0.000
C5	-1.121	2.816	0.000
H6	0.945	-3.092	0.000
H7	-0.774	-1.288	0.880
H8	-0.774	-1.288	-0.880
H9	0.587	0.808	-0.874
H10	0.587	0.808	0.874
H11	-1.910	1.012	0.873
H12	-1.910	1.012	-0.873
H13	-2.076	3.339	0.000
H14	-0.566	3.139	0.879
H15	-0.566	3.139	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8295	2.7552	4.1604	5.2997	1.3270	2.4117	2.4117	2.9099	2.9099	4.4598	4.4598	6.2416	5.4297	5.4297
C2	1.8295		1.5291	2.5407	3.9091	2.4032	1.0855	1.0855	2.1512	2.1512	2.7626	2.7626	4.7086	4.2327	4.2327
C3	2.7552	1.5291		1.5320	2.5485	3.7402	2.1606	2.1606	1.0894	1.0894	2.1553	2.1553	3.4945	2.8130	2.8130
C4	4.1604	2.5407	1.5320		1.5298	4.9422	2.7873	2.7873	2.1570	2.1570	1.0902	1.0902	2.1736	2.1747	2.1747
C5	5.2997	3.9091	2.5485	1.5298		6.2583	4.2112	4.2112	2.7770	2.7770	2.1533	2.1533	1.0880	1.0887	1.0887
H6	1.3270	2.4032	3.7402	4.9422	6.2583		2.6428	2.6428	4.0125	4.0125	5.0749	5.0749	7.1043	6.4709	6.4709
H7	2.4117	1.0855	2.1606	2.7873	4.2112	2.6428		1.7601	3.0531	2.4990	2.5652	3.1068	4.8858	4.4314	4.7678
H8	2.4117	1.0855	2.1606	2.7873	4.2112	2.6428	1.7601		2.4990	3.0531	3.1068	2.5652	4.8858	4.7678	4.4314
H9	2.9099	2.1512	1.0894	2.1570	2.7770	4.0125	3.0531	2.4990		1.7477	3.0539	2.5052	3.7755	3.1358	2.6001
H10	2.9099	2.1512	1.0894	2.1570	2.7770	4.0125	2.4990	3.0531	1.7477		2.5052	3.0539	3.7755	2.6001	3.1358
H11	4.4598	2.7626	2.1553	1.0902	2.1533	5.0749	2.5652	3.1068	3.0539	2.5052		1.7454	2.4901	2.5157	3.0655
H12	4.4598	2.7626	2.1553	1.0902	2.1533	5.0749	3.1068	2.5652	2.5052	3.0539	1.7454		2.4901	3.0655	2.5157
H13	6.2416	4.7086	3.4945	2.1736	1.0880	7.1043	4.8858	4.8858	3.7755	3.7755	2.4901	2.4901		1.7582	1.7582
H14	5.4297	4.2327	2.8130	2.1747	1.0887	6.4709	4.4314	4.7678	3.1358	2.6001	2.5157	3.0655	1.7582		1.7580
H15	5.4297	4.2327	2.8130	2.1747	1.0887	6.4709	4.7678	4.4314	2.6001	3.1358	3.0655	2.5157	1.7582	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.919	S1	C2	H7	108.973
S1	C2	H8	108.973	C2	S1	H6	97.900
C2	C3	C4	112.195	C2	C3	H9	109.325
C2	C3	H10	109.325	C3	C2	H7	110.301
C3	C2	H8	110.301	C3	C4	C5	112.684
C3	C4	H11	109.408	C3	C4	H12	109.408
C4	C3	H9	109.583	C4	C3	H10	109.583
C4	C5	H13	111.136	C4	C5	H14	111.185
C4	C5	H15	111.185	C5	C4	H11	109.395
C5	C4	H12	109.395	H7	C2	H8	108.335
H9	C3	H10	106.674	H11	C4	H12	106.352
H13	C5	H14	107.745	H13	C5	H15	107.745
H14	C5	H15	107.675

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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