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	hartrees
Energy at 0K	-552.473995
Energy at 298.15K
HF Energy	-551.983461
Nuclear repulsion energy	218.592931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2994	33.05
2	A'	3077	2982	17.50
3	A'	3034	2941	18.50
4	A'	3022	2929	13.82
5	A'	3020	2927	15.27
6	A'	2364	2291	46.00
7	A'	1583	1534	6.14
8	A'	1572	1524	2.04
9	A'	1564	1516	0.59
10	A'	1548	1500	3.76
11	A'	1476	1430	2.97
12	A'	1420	1377	3.13
13	A'	1382	1340	11.45
14	A'	1297	1257	26.27
15	A'	1145	1110	4.60
16	A'	1046	1014	1.90
17	A'	1002	972	1.24
18	A'	917	889	2.14
19	A'	818	793	3.17
20	A'	689	668	4.94
21	A'	394	381	1.26
22	A'	314	304	1.44
23	A'	152	147	1.88
24	A"	3137	3040	19.12
25	A"	3091	2996	51.34
26	A"	3074	2980	2.17
27	A"	3049	2955	2.11
28	A"	1578	1530	6.79
29	A"	1381	1338	0.03
30	A"	1360	1318	0.79
31	A"	1280	1241	0.38
32	A"	1113	1078	0.16
33	A"	958	928	1.75
34	A"	814	789	0.02
35	A"	755	731	4.98
36	A"	250	242	0.00
37	A"	170	164	19.86
38	A"	116	112	6.42
39	A"	97	94	2.69

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.922	0.000
C2	-0.288	-0.979	0.000
C3	0.000	0.539	0.000
C4	-1.320	1.362	0.000
C5	-1.043	2.893	0.000
H6	0.858	-3.198	0.000
H7	-0.843	-1.269	0.898
H8	-0.843	-1.269	-0.898
H9	0.594	0.800	-0.889
H10	0.594	0.800	0.889
H11	-1.913	1.093	0.888
H12	-1.913	1.093	-0.888
H13	-1.984	3.461	0.000
H14	-0.464	3.175	0.892
H15	-0.464	3.175	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9273	2.8280	4.2595	5.3956	1.3835	2.4967	2.4967	2.9730	2.9730	4.5616	4.5616	6.3545	5.4981	5.4981
C2	1.9273		1.5448	2.5579	3.9440	2.4977	1.0953	1.0953	2.1751	2.1751	2.7787	2.7787	4.7526	4.2523	4.2523
C3	2.8280	1.5448		1.5554	2.5740	3.8344	2.1879	2.1879	1.1007	1.1007	2.1809	2.1809	3.5317	2.8215	2.8215
C4	4.2595	2.5579	1.5554		1.5557	5.0532	2.8203	2.8203	2.1839	2.1839	1.1016	1.1016	2.2018	2.1948	2.1948
C5	5.3956	3.9440	2.5740	1.5557		6.3802	4.2619	4.2619	2.8015	2.8015	2.1879	2.1879	1.0995	1.1000	1.1000
H6	1.3835	2.4977	3.8344	5.0532	6.3802		2.7245	2.7245	4.1041	4.1041	5.1845	5.1845	7.2401	6.5700	6.5700
H7	2.4967	1.0953	2.1879	2.8203	4.2619	2.7245		1.7964	3.0888	2.5189	2.5926	3.1486	4.9477	4.4604	4.8062
H8	2.4967	1.0953	2.1879	2.8203	4.2619	2.7245	1.7964		2.5189	3.0888	3.1486	2.5926	4.9477	4.8062	4.4604
H9	2.9730	2.1751	1.1007	2.1839	2.8015	4.1041	3.0888	2.5189		1.7788	3.0873	2.5241	3.8101	3.1522	2.6005
H10	2.9730	2.1751	1.1007	2.1839	2.8015	4.1041	2.5189	3.0888	1.7788		2.5241	3.0873	3.8101	2.6005	3.1522
H11	4.5616	2.7787	2.1809	1.1016	2.1879	5.1845	2.5926	3.1486	3.0873	2.5241		1.7767	2.5305	2.5371	3.0995
H12	4.5616	2.7787	2.1809	1.1016	2.1879	5.1845	3.1486	2.5926	2.5241	3.0873	1.7767		2.5305	3.0995	2.5371
H13	6.3545	4.7526	3.5317	2.2018	1.0995	7.2401	4.9477	4.9477	3.8101	3.8101	2.5305	2.5305		1.7848	1.7848
H14	5.4981	4.2523	2.8215	2.1948	1.1000	6.5700	4.4604	4.8062	3.1522	2.6005	2.5371	3.0995	1.7848		1.7839
H15	5.4981	4.2523	2.8215	2.1948	1.1000	6.5700	4.8062	4.4604	2.6005	3.1522	3.0995	2.5371	1.7848	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.573	S1	C2	H7	108.210
S1	C2	H8	108.210	C2	S1	H6	96.568
C2	C3	C4	111.190	C2	C3	H9	109.463
C2	C3	H10	109.463	C3	C2	H7	110.788
C3	C2	H8	110.788	C3	C4	C5	111.658
C3	C4	H11	109.139	C3	C4	H12	109.139
C4	C3	H9	109.423	C4	C3	H10	109.423
C4	C5	H13	110.868	C4	C5	H14	110.288
C4	C5	H15	110.288	C5	C4	H11	109.657
C5	C4	H12	109.657	H7	C2	H8	110.183
H9	C3	H10	107.812	H11	C4	H12	107.497
H13	C5	H14	108.483	H13	C5	H15	108.483
H14	C5	H15	108.361

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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