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	hartrees
Energy at 0K	-556.578174
Energy at 298.15K	-556.588952
Nuclear repulsion energy	237.540132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3021	17.34
2	A	3158	3016	18.88
3	A	3142	3000	33.95
4	A	3131	2989	28.55
5	A	3088	2949	22.66
6	A	3071	2932	5.37
7	A	3064	2926	23.10
8	A	3056	2917	28.46
9	A	3041	2903	22.30
10	A	2711	2589	12.20
11	A	1515	1446	4.61
12	A	1502	1434	2.85
13	A	1500	1432	11.95
14	A	1498	1430	4.96
15	A	1485	1417	1.06
16	A	1416	1352	11.27
17	A	1414	1350	0.17
18	A	1382	1320	1.05
19	A	1327	1267	11.65
20	A	1304	1245	1.05
21	A	1273	1215	3.99
22	A	1186	1132	1.43
23	A	1134	1082	3.30
24	A	1121	1071	10.64
25	A	1052	1005	0.34
26	A	1008	963	8.27
27	A	973	929	3.85
28	A	879	839	7.09
29	A	861	822	4.87
30	A	788	752	8.08
31	A	619	591	4.75
32	A	453	432	0.57
33	A	373	356	1.29
34	A	329	315	2.28
35	A	257	245	1.70
36	A	241	230	16.70
37	A	225	215	1.19
38	A	215	205	0.22
39	A	114	109	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.962	-1.212	-0.005
H2	1.183	-0.993	1.304
C3	1.219	1.552	-0.013
H4	1.413	1.586	1.063
H5	0.811	2.524	-0.307
C6	0.236	0.441	-0.348
H7	0.084	0.411	-1.433
C8	-1.117	0.644	0.332
H9	-1.435	1.675	0.128
H10	-0.978	0.580	1.418
C11	-2.204	-0.321	-0.115
H12	-2.388	-0.233	-1.190
H13	-1.917	-1.354	0.091
H14	-3.145	-0.116	0.401
H15	2.173	1.406	-0.523

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3455	2.7756	3.0282	3.7508	1.8372	2.3330	2.8074	3.7538	2.9997	3.2907	3.6852	2.8846	4.2699	2.9302
H2	1.3455		2.8661	2.6004	3.8865	2.3838	3.2666	2.9860	3.9179	2.6750	3.7328	4.4208	3.3483	4.5070	3.1741
C3	2.7756	2.8661		1.0942	1.0945	1.5214	2.1468	2.5306	2.6605	2.7962	3.9032	4.1932	4.2771	4.6906	1.0907
H4	3.0282	2.6004	1.0942		1.7666	2.1654	3.0626	2.7971	2.9985	2.6175	4.2547	4.7780	4.5471	4.9101	1.7679
H5	3.7508	3.8865	1.0945	1.7666		2.1617	2.5025	2.7680	2.4402	3.1551	4.1496	4.3145	4.7583	4.8087	1.7745
C6	1.8372	2.3838	1.5214	2.1654	2.1617		1.0960	1.5281	2.1305	2.1473	2.5663	2.8364	2.8371	3.5071	2.1711
H7	2.3330	3.2666	2.1468	3.0626	2.5025	1.0960		2.1476	2.5176	3.0468	2.7395	2.5654	3.0727	3.7501	2.4865
C8	2.8074	2.9860	2.5306	2.7971	2.7680	1.5281	2.1476		1.0972	1.0968	1.5201	2.1677	2.1655	2.1665	3.4835
H9	3.7538	3.9179	2.6605	2.9985	2.4402	2.1305	2.5176	1.0972		1.7523	2.1519	2.5069	3.0667	2.4913	3.6751
H10	2.9997	2.6750	2.7962	2.6175	3.1551	2.1473	3.0468	1.0968	1.7523		2.1597	3.0741	2.5265	2.4935	3.7911
C11	3.2907	3.7328	3.9032	4.2547	4.1496	2.5663	2.7395	1.5201	2.1519	2.1597		1.0940	1.0918	1.0923	4.7223
H12	3.6852	4.4208	4.1932	4.7780	4.3145	2.8364	2.5654	2.1677	2.5069	3.0741	1.0940		1.7656	1.7653	4.8916
H13	2.8846	3.3483	4.2771	4.5471	4.7583	2.8371	3.0727	2.1655	3.0667	2.5265	1.0918	1.7656		1.7702	4.9721
H14	4.2699	4.5070	4.6906	4.9101	4.8087	3.5071	3.7501	2.1665	2.4913	2.4935	1.0923	1.7653	1.7702		5.6076
H15	2.9302	3.1741	1.0907	1.7679	1.7745	2.1711	2.4865	3.4835	3.6751	3.7911	4.7223	4.8916	4.9721	5.6076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.115	S1	C6	H7	102.424
S1	C6	C8	112.751	H2	S1	C6	95.768
C3	C6	H7	109.132	C3	C6	C8	112.165
H4	C3	H5	107.637	H4	C3	C6	110.699
H4	C3	H15	108.022	H5	C3	C6	110.391
H5	C3	H15	108.602	C6	C3	H15	111.370
C6	C8	H9	107.352	C6	C8	H10	108.666
C6	C8	C11	114.686	H7	C6	C8	108.737
C8	C11	H12	110.998	C8	C11	H13	110.951
C8	C11	H14	111.003	H9	C8	H10	106.004
H9	C8	C11	109.553	H10	C8	C11	110.189
H12	C11	H13	107.760	H12	C11	H14	107.696
H13	C11	H14	108.295

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

using model chemistry: B1B95/6-31G**

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	-0.053
2	H	0.067
3	C	-0.344
4	H	0.122
5	H	0.124
6	C	-0.270
7	H	0.157
8	C	-0.200
9	H	0.120
10	H	0.116
11	C	-0.364
12	H	0.118
13	H	0.147
14	H	0.120
15	H	0.142

	x	y	z	Total
	-0.576	1.624	0.527	1.802
CHELPG
AIM
ESP

	x	y	z
x	9.267	-0.420	0.200
y	-0.420	9.438	-0.146
z	0.200	-0.146	7.893

<r²>	186.829
(<r²>)^1/2	13.669

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

using model chemistry: B1B95/6-31G**

States and conformations

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