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	hartrees
Energy at 0K	-556.606668
Energy at 298.15K
Nuclear repulsion energy	234.303462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3025	21.62
2	A	3028	3019	23.40
3	A	3009	3000	45.83
4	A	3001	2992	32.37
5	A	2966	2957	30.83
6	A	2956	2948	17.15
7	A	2950	2941	42.71
8	A	2947	2939	3.31
9	A	2928	2919	24.56
10	A	2573	2565	6.64
11	A	1475	1471	4.49
12	A	1464	1460	6.92
13	A	1463	1459	2.18
14	A	1458	1454	8.08
15	A	1446	1441	1.00
16	A	1379	1375	8.44
17	A	1378	1374	0.35
18	A	1336	1332	2.18
19	A	1295	1291	9.36
20	A	1277	1273	3.10
21	A	1238	1235	5.86
22	A	1144	1140	1.78
23	A	1088	1084	7.72
24	A	1076	1073	2.40
25	A	991	988	0.16
26	A	979	976	4.85
27	A	943	940	4.13
28	A	848	845	3.25
29	A	808	806	4.70
30	A	772	770	6.39
31	A	558	556	5.54
32	A	442	441	0.26
33	A	363	362	0.41
34	A	320	319	0.85
35	A	244	244	0.08
36	A	225	225	0.33
37	A	207	206	2.02
38	A	190	189	10.81
39	A	108	107	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.019	-1.212	-0.008
H2	1.232	-1.009	1.317
C3	1.188	1.607	-0.015
H4	1.387	1.657	1.063
H5	0.750	2.568	-0.319
C6	0.224	0.455	-0.344
H7	0.075	0.412	-1.432
C8	-1.149	0.620	0.341
H9	-1.488	1.650	0.146
H10	-1.014	0.547	1.431
C11	-2.236	-0.364	-0.121
H12	-2.422	-0.268	-1.199
H13	-1.944	-1.400	0.079
H14	-3.183	-0.169	0.398
H15	2.146	1.484	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3573	2.8235	3.0837	3.8025	1.8771	2.3570	2.8598	3.8079	3.0484	3.3655	3.7618	2.9697	4.3480	2.9678
H2	1.3573		2.9358	2.6819	3.9633	2.4329	3.3040	3.0461	3.9807	2.7346	3.8097	4.4986	3.4311	4.5872	3.2344
C3	2.8235	2.9358		1.0980	1.0995	1.5367	2.1614	2.5613	2.6812	2.8390	3.9515	4.2366	4.3422	4.7350	1.0948
H4	3.0837	2.6819	1.0980		1.7744	2.1850	3.0814	2.8330	3.0181	2.6700	4.3136	4.8305	4.6264	4.9651	1.7738
H5	3.8025	3.9633	1.0995	1.7744		2.1776	2.5186	2.7995	2.4635	3.2029	4.1894	4.3456	4.8128	4.8445	1.7804
C6	1.8771	2.4329	1.5367	2.1850	2.1776		1.0991	1.5436	2.1448	2.1655	2.6025	2.8740	2.8847	3.5421	2.1872
H7	2.3570	3.3040	2.1614	3.0814	2.5186	1.0991		2.1647	2.5427	3.0655	2.7680	2.5989	3.1052	3.7813	2.4996
C8	2.8598	3.0461	2.5613	2.8330	2.7995	1.5436	2.1647		1.1017	1.1002	1.5371	2.1871	2.1869	2.1818	3.5158
H9	3.8079	3.9807	2.6812	3.0181	2.4635	2.1448	2.5427	1.1017		1.7590	2.1645	2.5222	3.0849	2.4983	3.7002
H10	3.0484	2.7346	2.8390	2.6700	3.2029	2.1655	3.0655	1.1002	1.7590		2.1747	3.0926	2.5459	2.5063	3.8348
C11	3.3655	3.8097	3.9515	4.3136	4.1894	2.6025	2.7680	1.5371	2.1645	2.1747		1.0985	1.0955	1.0970	4.7727
H12	3.7618	4.4986	4.2366	4.8305	4.3456	2.8740	2.5989	2.1871	2.5222	3.0926	1.0985		1.7732	1.7718	4.9379
H13	2.9697	3.4311	4.3422	4.6264	4.8128	2.8847	3.1052	2.1869	3.0849	2.5459	1.0955	1.7732		1.7760	5.0408
H14	4.3480	4.5872	4.7350	4.9651	4.8445	3.5421	3.7813	2.1818	2.4983	2.5063	1.0970	1.7718	1.7760		5.6553
H15	2.9678	3.2344	1.0948	1.7738	1.7804	2.1872	2.4996	3.5158	3.7002	3.8348	4.7727	4.9379	5.0408	5.6553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.208	S1	C6	H7	101.523
S1	C6	C8	113.089	H2	S1	C6	96.236
C3	C6	H7	109.038	C3	C6	C8	112.506
H4	C3	H5	107.702	H4	C3	C6	110.957
H4	C3	H15	107.982	H5	C3	C6	110.285
H5	C3	H15	108.461	C6	C3	H15	111.331
C6	C8	H9	107.164	C6	C8	H10	108.827
C6	C8	C11	115.297	H7	C6	C8	108.828
C8	C11	H12	111.071	C8	C11	H13	111.232
C8	C11	H14	110.740	H9	C8	H10	106.036
H9	C8	C11	109.101	H10	C8	C11	109.985
H12	C11	H13	107.839	H12	C11	H14	107.613
H13	C11	H14	108.203

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

using model chemistry: BLYP/cc-pVTZ

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	-0.159
2	H	0.073
3	C	-0.265
4	H	0.083
5	H	0.084
6	C	-0.031
7	H	0.085
8	C	-0.108
9	H	0.078
10	H	0.074
11	C	-0.281
12	H	0.078
13	H	0.100
14	H	0.088
15	H	0.101

	x	y	z	Total
	-0.594	1.475	0.373	1.633
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	192.794
(<r²>)^1/2	13.885

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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