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	hartrees
Energy at 0K	-553.402015
Energy at 298.15K	-553.412777
Nuclear repulsion energy	233.811081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3049	13.30
2	A	3069	3041	13.93
3	A	3056	3028	33.38
4	A	3044	3016	20.35
5	A	3022	2994	1.72
6	A	2996	2968	8.97
7	A	2983	2956	19.60
8	A	2973	2946	26.24
9	A	2959	2932	14.30
10	A	2391	2369	31.61
11	A	1528	1515	7.20
12	A	1514	1500	12.55
13	A	1512	1498	3.01
14	A	1508	1494	13.28
15	A	1488	1475	3.37
16	A	1412	1399	9.20
17	A	1408	1395	18.03
18	A	1350	1338	1.28
19	A	1315	1303	9.23
20	A	1300	1288	1.51
21	A	1250	1239	5.58
22	A	1170	1159	2.50
23	A	1109	1098	9.04
24	A	1103	1093	5.19
25	A	1014	1004	0.46
26	A	1006	997	14.39
27	A	976	967	7.90
28	A	858	850	5.35
29	A	830	822	7.87
30	A	790	783	15.00
31	A	567	562	9.68
32	A	452	448	0.35
33	A	369	365	0.81
34	A	319	316	1.94
35	A	259	257	2.84
36	A	249	246	17.95
37	A	227	225	6.60
38	A	224	222	1.28
39	A	124	123	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.968	-1.245	-0.006
H2	1.109	-1.009	1.355
C3	1.238	1.578	-0.002
H4	1.413	1.580	1.089
H5	0.845	2.572	-0.290
C6	0.222	0.488	-0.375
H7	0.072	0.454	-1.469
C8	-1.132	0.671	0.337
H9	-1.479	1.704	0.131
H10	-0.970	0.596	1.431
C11	-2.205	-0.339	-0.116
H12	-2.417	-0.219	-1.194
H13	-1.842	-1.367	0.054
H14	-3.146	-0.191	0.442
H15	2.200	1.410	-0.512

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3888	2.8356	3.0627	3.8292	1.9225	2.4137	2.8629	3.8342	3.0347	3.3014	3.7302	2.8129	4.2700	2.9704
H2	1.3888		2.9237	2.6201	3.9491	2.4536	3.3447	2.9795	3.9439	2.6274	3.6870	4.4213	3.2447	4.4277	3.2444
C3	2.8356	2.9237		1.1056	1.1067	1.5356	2.1851	2.5597	2.7227	2.8097	3.9423	4.2430	4.2615	4.7475	1.1019
H4	3.0627	2.6201	1.1056		1.7912	2.1807	3.1005	2.8051	3.0492	2.6014	4.2695	4.8080	4.5115	4.9332	1.7925
H5	3.8292	3.9491	1.1067	1.7912		2.1766	2.5448	2.8136	2.5164	3.1882	4.2204	4.3873	4.7809	4.9088	1.7982
C6	1.9225	2.4536	1.5356	2.1807	2.1766		1.1048	1.5403	2.1508	2.1666	2.5773	2.8517	2.8082	3.5311	2.1867
H7	2.4137	3.3447	2.1851	3.1005	2.5448	1.1048		2.1813	2.5549	3.0847	2.7648	2.5923	3.0491	3.7973	2.5218
C8	2.8629	2.9795	2.5597	2.8051	2.8136	1.5403	2.1813		1.1093	1.1081	1.5421	2.1881	2.1768	2.1930	3.5168
H9	3.8342	3.9439	2.7227	3.0492	2.5164	2.1508	2.5549	1.1093		1.7826	2.1827	2.5167	3.0937	2.5427	3.7461
H10	3.0347	2.6274	2.8097	2.6014	3.1882	2.1666	3.0847	1.1081	1.7826		2.1888	3.1056	2.5509	2.5154	3.8066
C11	3.3014	3.6870	3.9423	4.2695	4.2204	2.5773	2.7648	1.5421	2.1827	2.1888		1.1052	1.1033	1.1037	4.7563
H12	3.7302	4.4213	4.2430	4.8080	4.3873	2.8517	2.5923	2.1881	2.5167	3.1056	1.1052		1.7904	1.7915	4.9428
H13	2.8129	3.2447	4.2615	4.5115	4.7809	2.8082	3.0491	2.1768	3.0937	2.5509	1.1033	1.7904		1.7986	4.9367
H14	4.2700	4.4277	4.7475	4.9332	4.9088	3.5311	3.7973	2.1930	2.5427	2.5154	1.1037	1.7915	1.7986		5.6612
H15	2.9704	3.2444	1.1019	1.7925	1.7982	2.1867	2.5218	3.5168	3.7461	3.8066	4.7563	4.9428	4.9367	5.6612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	109.662	S1	C6	H7	102.362
S1	C6	C8	111.050	H2	S1	C6	94.242
C3	C6	H7	110.641	C3	C6	C8	112.644
H4	C3	H5	108.126	H4	C3	C6	110.250
H4	C3	H15	108.584	H5	C3	C6	109.860
H5	C3	H15	109.017	C6	C3	H15	110.942
C6	C8	H9	107.415	C6	C8	H10	108.683
C6	C8	C11	113.465	H7	C6	C8	110.014
C8	C11	H12	110.400	C8	C11	H13	109.625
C8	C11	H14	110.876	H9	C8	H10	107.012
H9	C8	C11	109.738	H10	C8	C11	110.288
H12	C11	H13	108.323	H12	C11	H14	108.396
H13	C11	H14	109.166

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	S	-0.002
2	H	0.085
3	C	-0.570
4	H	0.205
5	H	0.210
6	C	-0.474
7	H	0.251
8	C	-0.386
9	H	0.213
10	H	0.204
11	C	-0.598
12	H	0.200
13	H	0.234
14	H	0.202
15	H	0.227

	x	y	z	Total
	-0.695	1.926	0.696	2.162
CHELPG
AIM
ESP

	x	y	z
x	8.586	-0.596	0.258
y	-0.596	9.188	-0.165
z	0.258	-0.165	7.674

<r²>	191.169
(<r²>)^1/2	13.826

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

using model chemistry: PBEPBE/3-21G

States and conformations

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