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	hartrees
Energy at 0K	-38.763061
Energy at 298.15K	-38.773667
Nuclear repulsion energy	104.862688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3022	40.96
2	A	3128	3021	40.11
3	A	3105	2998	84.34
4	A	3099	2993	43.61
5	A	3071	2966	22.17
6	A	3055	2951	6.24
7	A	3041	2937	32.55
8	A	3035	2931	58.59
9	A	3021	2918	28.12
10	A	2643	2553	22.03
11	A	1509	1457	6.10
12	A	1496	1445	9.34
13	A	1495	1444	3.14
14	A	1491	1440	9.35
15	A	1480	1429	1.53
16	A	1411	1362	8.56
17	A	1409	1361	0.68
18	A	1370	1323	1.95
19	A	1317	1272	15.86
20	A	1293	1249	1.26
21	A	1259	1216	4.73
22	A	1168	1128	1.50
23	A	1114	1076	10.38
24	A	1107	1069	7.66
25	A	1026	990	0.13
26	A	997	963	9.42
27	A	959	926	5.16
28	A	868	838	7.41
29	A	842	813	5.03
30	A	770	744	10.93
31	A	596	576	5.95
32	A	444	428	0.46
33	A	365	353	0.79
34	A	323	312	0.96
35	A	247	239	0.26
36	A	228	220	1.50
37	A	213	205	2.44
38	A	202	195	13.82
39	A	111	107	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	-0.759	1.725	-0.053
H2	-1.065	1.593	1.269
C3	-1.717	-0.928	-0.028
H4	-1.923	-0.903	1.058
H5	-1.563	-1.985	-0.317
C6	-0.458	-0.094	-0.365
H7	-0.285	-0.121	-1.455
C8	0.804	-0.630	0.362
H9	0.839	-1.725	0.199
H10	0.683	-0.481	1.451
C11	2.134	-0.006	-0.119
H12	2.284	-0.183	-1.200
H13	2.146	1.084	0.051
H14	2.991	-0.449	0.418
H15	-2.605	-0.545	-0.555

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3630	2.8204	3.0810	3.8048	1.8694	2.3659	2.8566	3.8104	3.0347	3.3720	3.7706	2.9769	4.3602	2.9678
H2	1.3630		2.9091	2.6480	3.9452	2.4257	3.3117	3.0426	3.9727	2.7190	3.8363	4.5240	3.4719	4.6202	3.2041
C3	2.8204	2.9091		1.1051	1.1063	1.5474	2.1770	2.5678	2.6868	2.8543	3.9613	4.2354	4.3562	4.7532	1.1014
H4	3.0810	2.6480	1.1051		1.7857	2.1966	3.0999	2.8270	3.0069	2.6690	4.3188	4.8287	4.6387	4.9762	1.7870
H5	3.8048	3.9452	1.1063	1.7857		2.1908	2.5306	2.8102	2.4702	3.2298	4.1986	4.3393	4.8279	4.8619	1.7934
C6	1.8694	2.4257	1.5474	2.1966	2.1908		1.1041	1.5522	2.1593	2.1801	2.6057	2.8681	2.8883	3.5549	2.2016
H7	2.3659	3.3117	2.1770	3.0999	2.5306	1.1041		2.1793	2.5639	3.0849	2.7666	2.5831	3.1035	3.7884	2.5241
C8	2.8566	3.0426	2.5678	2.8270	2.8102	1.5522	2.1793		1.1078	1.1058	1.5469	2.1983	2.1993	2.1957	3.5307
H9	3.8104	3.9727	2.6868	3.0069	2.4702	2.1593	2.5639	1.1078		1.7723	2.1765	2.5345	3.1018	2.5118	3.7176
H10	3.0347	2.7190	2.8543	2.6690	3.2298	2.1801	3.0849	1.1058	1.7723		2.1906	3.1116	2.5595	2.5290	3.8521
C11	3.3720	3.8363	3.9613	4.3188	4.1986	2.6057	2.7666	1.5469	2.1765	2.1906		1.1055	1.1024	1.1041	4.7896
H12	3.7706	4.5240	4.2354	4.8287	4.3393	2.8681	2.5831	2.1983	2.5345	3.1116	1.1055		1.7854	1.7854	4.9448
H13	2.9769	3.4719	4.3562	4.6387	4.8279	2.8883	3.1035	2.1993	3.1018	2.5595	1.1024	1.7854		1.7883	5.0586
H14	4.3602	4.6202	4.7532	4.9762	4.8619	3.5549	3.7884	2.1957	2.5118	2.5290	1.1041	1.7854	1.7883		5.6806
H15	2.9678	3.2041	1.1014	1.7870	1.7934	2.2016	2.5241	3.5307	3.7176	3.8521	4.7896	4.9448	5.0586	5.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.922	S1	C6	H7	102.360
S1	C6	C8	112.880	H2	S1	C6	95.988
C3	C6	H7	109.241	C3	C6	C8	111.878
H4	C3	H5	107.703	H4	C3	C6	110.713
H4	C3	H15	108.164	H5	C3	C6	110.181
H5	C3	H15	108.644	C6	C3	H15	111.328
C6	C8	H9	107.356	C6	C8	H10	109.052
C6	C8	C11	114.450	H7	C6	C8	109.084
C8	C11	H12	110.856	C8	C11	H13	111.119
C8	C11	H14	110.726	H9	C8	H10	106.384
H9	C8	C11	109.024	H10	C8	C11	110.230
H12	C11	H13	107.929	H12	C11	H14	107.798
H13	C11	H14	108.287

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	S	-0.199
2	H	0.101
3	C	-0.404
4	H	0.135
5	H	0.139
6	C	-0.212
7	H	0.158
8	C	-0.209
9	H	0.119
10	H	0.138
11	C	-0.426
12	H	0.131
13	H	0.161
14	H	0.168
15	H	0.199

	x	y	z	Total
	0.173	-1.837	0.598	1.940
CHELPG
AIM
ESP

	x	y	z
x	9.054	-0.269	-0.267
y	-0.269	9.956	0.135
z	-0.267	0.135	7.610

<r²>	141.582
(<r²>)^1/2	11.899

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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