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	hartrees
Energy at 0K	-37.982785
Energy at 298.15K	-37.993428
HF Energy	-37.600064
Nuclear repulsion energy	103.425392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3042	58.09
2	A	3145	3039	41.80
3	A	3125	3020	101.54
4	A	3121	3016	40.14
5	A	3094	2990	18.48
6	A	3082	2978	10.92
7	A	3031	2929	32.00
8	A	3024	2922	95.87
9	A	3021	2919	5.49
10	A	2511	2427	46.65
11	A	1535	1483	6.58
12	A	1521	1470	7.22
13	A	1521	1470	4.63
14	A	1516	1465	10.72
15	A	1506	1455	1.33
16	A	1452	1403	7.45
17	A	1451	1402	4.93
18	A	1407	1360	2.30
19	A	1352	1307	13.89
20	A	1333	1288	1.33
21	A	1292	1248	3.21
22	A	1206	1165	1.16
23	A	1145	1107	13.60
24	A	1139	1100	3.10
25	A	1048	1013	1.84
26	A	1027	992	7.36
27	A	990	956	5.63
28	A	865	836	4.43
29	A	855	826	9.12
30	A	806	779	11.11
31	A	587	567	5.74
32	A	449	434	0.58
33	A	370	357	1.57
34	A	324	313	0.97
35	A	242	234	1.27
36	A	223	216	0.89
37	A	207	200	0.48
38	A	193	186	21.76
39	A	105	101	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.055	-1.227	-0.008
H2	1.298	-0.981	1.337
C3	1.180	1.656	-0.023
H4	1.377	1.708	1.071
H5	0.717	2.618	-0.338
C6	0.210	0.471	-0.356
H7	0.034	0.432	-1.455
C8	-1.172	0.612	0.376
H9	-1.530	1.655	0.206
H10	-1.020	0.489	1.474
C11	-2.265	-0.391	-0.134
H12	-2.442	-0.250	-1.224
H13	-1.953	-1.442	0.033
H14	-3.228	-0.221	0.396
H15	2.149	1.537	-0.548

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3883	2.8865	3.1432	3.8746	1.9287	2.4269	2.9138	3.8776	3.0734	3.4263	3.8288	3.0159	4.4179	3.0214
H2	1.3883		2.9699	2.7029	4.0124	2.4818	3.3745	3.0924	4.0280	2.7483	3.8998	4.5908	3.5327	4.6846	3.2584
C3	2.8865	2.9699		1.1128	1.1130	1.5676	2.2051	2.6044	2.7194	2.9057	4.0095	4.2655	4.4069	4.8091	1.1090
H4	3.1432	2.7029	1.1128		1.8030	2.2199	3.1320	2.8604	3.0331	2.7189	4.3731	4.8665	4.6996	5.0377	1.8020
H5	3.8746	4.0124	1.1130	1.8030		2.2065	2.5482	2.8469	2.5044	3.2916	4.2420	4.3580	4.8740	4.9154	1.8072
C6	1.9287	2.4818	1.5676	2.2199	2.2065		1.1132	1.5702	2.1783	2.2049	2.6305	2.8816	2.9137	3.5862	2.2213
H7	2.4269	3.3745	2.2051	3.1320	2.5482	1.1132		2.1993	2.5884	3.1127	2.7763	2.5782	3.1103	3.8064	2.5529
C8	2.9138	3.0924	2.6044	2.8604	2.8469	1.5702	2.1993		1.1158	1.1153	1.5689	2.2167	2.2241	2.2179	3.5695
H9	3.8776	4.0280	2.7194	3.0331	2.5044	2.1783	2.5884	1.1158		1.7962	2.2012	2.5512	3.1311	2.5375	3.7576
H10	3.0734	2.7483	2.9057	2.7189	3.2916	2.2049	3.1127	1.1153	1.7962		2.2161	3.1377	2.5837	2.5573	3.9026
C11	3.4263	3.8998	4.0095	4.3731	4.2420	2.6305	2.7763	1.5689	2.2012	2.2161		1.1128	1.1091	1.1119	4.8351
H12	3.8288	4.5908	4.2655	4.8665	4.3580	2.8816	2.5782	2.2167	2.5512	3.1377	1.1128		1.7998	1.8007	4.9727
H13	3.0159	3.5327	4.4069	4.6996	4.8740	2.9137	3.1103	2.2241	3.1311	2.5837	1.1091	1.7998		1.8024	5.1030
H14	4.4179	4.6846	4.8091	5.0377	4.9154	3.5862	3.8064	2.2179	2.5375	2.5573	1.1119	1.8007	1.8024		5.7353
H15	3.0214	3.2584	1.1090	1.8020	1.8072	2.2213	2.5529	3.5695	3.7576	3.9026	4.8351	4.9727	5.1030	5.7353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.871	S1	C6	H7	102.520
S1	C6	C8	112.364	H2	S1	C6	95.485
C3	C6	H7	109.513	C3	C6	C8	112.197
H4	C3	H5	108.201	H4	C3	C6	110.679
H4	C3	H15	108.400	H5	C3	C6	109.632
H5	C3	H15	108.843	C6	C3	H15	111.016
C6	C8	H9	107.169	C6	C8	H10	109.204
C6	C8	C11	113.854	H7	C6	C8	108.901
C8	C11	H12	110.350	C8	C11	H13	111.138
C8	C11	H14	110.496	H9	C8	H10	107.230
H9	C8	C11	108.981	H10	C8	C11	110.155
H12	C11	H13	108.195	H12	C11	H14	108.076
H13	C11	H14	108.491

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: MP2/CEP-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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All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)