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	hartrees
Energy at 0K	-556.635266
Energy at 298.15K	-556.646058
Nuclear repulsion energy	237.776524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3016	19.69
2	A	3134	3009	22.66
3	A	3119	2995	39.60
4	A	3109	2985	31.82
5	A	3070	2947	21.48
6	A	3053	2931	7.23
7	A	3047	2926	24.46
8	A	3039	2918	31.24
9	A	3026	2905	22.63
10	A	2693	2585	5.22
11	A	1504	1444	6.01
12	A	1490	1430	3.23
13	A	1489	1429	13.33
14	A	1486	1426	7.26
15	A	1473	1414	1.36
16	A	1404	1348	13.77
17	A	1402	1346	0.09
18	A	1375	1320	1.30
19	A	1324	1271	12.34
20	A	1300	1248	0.61
21	A	1269	1218	3.82
22	A	1180	1133	1.62
23	A	1130	1085	2.51
24	A	1117	1072	10.97
25	A	1048	1006	0.32
26	A	1005	965	7.71
27	A	970	931	4.01
28	A	877	842	6.62
29	A	857	823	4.46
30	A	787	755	7.33
31	A	616	591	4.75
32	A	451	433	0.54
33	A	370	356	1.10
34	A	328	314	1.78
35	A	258	248	4.53
36	A	242	233	12.09
37	A	224	215	0.41
38	A	211	203	0.14
39	A	114	109	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.963	-1.209	-0.005
H2	1.204	-0.979	1.299
C3	1.216	1.552	-0.016
H4	1.413	1.585	1.058
H5	0.806	2.522	-0.309
C6	0.233	0.441	-0.347
H7	0.078	0.409	-1.430
C8	-1.116	0.639	0.338
H9	-1.434	1.670	0.145
H10	-0.974	0.562	1.421
C11	-2.203	-0.320	-0.117
H12	-2.390	-0.219	-1.189
H13	-1.915	-1.354	0.074
H14	-3.141	-0.125	0.404
H15	2.166	1.406	-0.529

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3461	2.7727	3.0234	3.7472	1.8362	2.3302	2.8027	3.7489	2.9874	3.2899	3.6913	2.8827	4.2644	2.9255
H2	1.3461		2.8525	2.5840	3.8739	2.3807	3.2618	2.9874	3.9123	2.6711	3.7475	4.4369	3.3717	4.5176	3.1551
C3	2.7727	2.8525		1.0929	1.0933	1.5194	2.1445	2.5290	2.6568	2.8001	3.8988	4.1848	4.2729	4.6870	1.0894
H4	3.0234	2.5840	1.0929		1.7656	2.1621	3.0586	2.7948	2.9909	2.6223	4.2528	4.7716	4.5482	4.9083	1.7656
H5	3.7472	3.8739	1.0933	1.7656		2.1592	2.5005	2.7681	2.4394	3.1634	4.1440	4.3018	4.7523	4.8060	1.7728
C6	1.8362	2.3807	1.5194	2.1621	2.1592		1.0943	1.5260	2.1285	2.1444	2.5625	2.8333	2.8314	3.5028	2.1675
H7	2.3302	3.2618	2.1445	3.0586	2.5005	1.0943		2.1451	2.5204	3.0424	2.7303	2.5579	3.0565	3.7425	2.4828
C8	2.8027	2.9874	2.5290	2.7948	2.7681	1.5260	2.1451		1.0959	1.0953	1.5192	2.1656	2.1637	2.1651	3.4798
H9	3.7489	3.9123	2.6568	2.9909	2.4394	2.1285	2.5204	1.0959		1.7513	2.1497	2.5021	3.0633	2.4905	3.6713
H10	2.9874	2.6711	2.8001	2.6223	3.1634	2.1444	3.0424	1.0953	1.7513		2.1575	3.0705	2.5246	2.4904	3.7911
C11	3.2899	3.7475	3.8988	4.2528	4.1440	2.5625	2.7303	1.5192	2.1497	2.1575		1.0928	1.0904	1.0910	4.7150
H12	3.6913	4.4369	4.1848	4.7716	4.3018	2.8333	2.5579	2.1656	2.5021	3.0705	1.0928		1.7640	1.7635	4.8817
H13	2.8827	3.3717	4.2729	4.5482	4.7523	2.8314	3.0565	2.1637	3.0633	2.5246	1.0904	1.7640		1.7676	4.9634
H14	4.2644	4.5176	4.6870	4.9083	4.8060	3.5028	3.7425	2.1651	2.4905	2.4904	1.0910	1.7635	1.7676		5.6012
H15	2.9255	3.1551	1.0894	1.7656	1.7728	2.1675	2.4828	3.4798	3.6713	3.7911	4.7150	4.8817	4.9634	5.6012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.084	S1	C6	H7	102.366
S1	C6	C8	112.610	H2	S1	C6	95.616
C3	C6	H7	109.186	C3	C6	C8	112.287
H4	C3	H5	107.723	H4	C3	C6	110.659
H4	C3	H15	108.010	H5	C3	C6	110.405
H5	C3	H15	108.628	C6	C3	H15	111.302
C6	C8	H9	107.412	C6	C8	H10	108.667
C6	C8	C11	114.598	H7	C6	C8	108.781
C8	C11	H12	110.959	C8	C11	H13	110.955
C8	C11	H14	111.032	H9	C8	H10	106.113
H9	C8	C11	109.513	H10	C8	C11	110.166
H12	C11	H13	107.801	H12	C11	H14	107.707
H13	C11	H14	108.249

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

using model chemistry: B1B95/6-311G**

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	-0.039
2	H	0.072
3	C	-0.289
4	H	0.123
5	H	0.123
6	C	-0.413
7	H	0.181
8	C	-0.235
9	H	0.129
10	H	0.132
11	C	-0.324
12	H	0.117
13	H	0.149
14	H	0.123
15	H	0.151

	x	y	z	Total
	-0.632	1.646	0.491	1.830
CHELPG
AIM
ESP

	x	y	z
x	10.224	-0.423	0.184
y	-0.423	10.401	-0.080
z	0.184	-0.080	8.498

<r²>	187.006
(<r²>)^1/2	13.675

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

using model chemistry: B1B95/6-311G**

States and conformations

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