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	hartrees
Energy at 0K	-517.290561
Energy at 298.15K	-517.299219
Nuclear repulsion energy	169.994567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3021	19.98
2	A'	3127	2992	58.92
3	A'	3080	2946	4.12
4	A'	3052	2919	35.54
5	A'	2721	2603	9.36
6	A'	1501	1436	7.52
7	A'	1497	1432	15.93
8	A'	1417	1355	5.03
9	A'	1301	1244	13.81
10	A'	1188	1136	3.01
11	A'	1111	1063	26.33
12	A'	910	871	2.04
13	A'	877	839	10.32
14	A'	627	599	6.26
15	A'	406	388	0.75
16	A'	331	317	0.26
17	A'	270	258	0.04
18	A"	3156	3019	13.47
19	A"	3122	2986	0.00
20	A"	3048	2916	21.13
21	A"	1485	1421	4.52
22	A"	1481	1417	0.07
23	A"	1400	1339	11.33
24	A"	1328	1270	0.65
25	A"	1146	1096	0.90
26	A"	956	915	0.07
27	A"	930	890	1.69
28	A"	333	319	9.35
29	A"	274	263	13.04
30	A"	246	235	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.412	0.385	0.000
S2	0.055	-1.390	0.000
H3	-1.507	0.339	0.000
H4	1.384	-1.185	0.000
C5	0.055	1.092	1.264
C6	0.055	1.092	-1.264
H7	1.148	1.123	1.309
H8	1.148	1.123	-1.309
H9	-0.308	2.125	1.279
H10	-0.306	0.585	2.161
H11	-0.308	2.125	-1.279
H12	-0.306	0.585	-2.161

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8357	1.0951	2.3858	1.5221	1.5221	2.1663	2.1663	2.1621	2.1726	2.1621	2.1726
S2	1.8357		2.3297	1.3452	2.7856	2.7856	3.0373	3.0373	3.7582	2.9493	3.7582	2.9493
H3	1.0951	2.3297		3.2677	2.1455	2.1455	3.0618	3.0618	2.5025	2.4842	2.5025	2.4842
H4	2.3858	1.3452	3.2677		2.9240	2.9240	2.6638	2.6638	3.9313	3.2643	3.9313	3.2643
C5	1.5221	2.7856	2.1455	2.9240		2.5290	1.0945	2.7964	1.0950	1.0911	2.7694	3.4813
C6	1.5221	2.7856	2.1455	2.9240	2.5290		2.7964	1.0945	2.7694	3.4813	1.0950	1.0911
H7	2.1663	3.0373	3.0618	2.6638	1.0945	2.7964		2.6185	1.7677	1.7686	3.1343	3.8005
H8	2.1663	3.0373	3.0618	2.6638	2.7964	1.0945	2.6185		3.1343	3.8005	1.7677	1.7686
H9	2.1621	3.7582	2.5025	3.9313	1.0950	2.7694	1.7677	3.1343		1.7748	2.5585	3.7691
H10	2.1726	2.9493	2.4842	3.2643	1.0911	3.4813	1.7686	3.8005	1.7748		3.7691	4.3215
H11	2.1621	3.7582	2.5025	3.9313	2.7694	1.0950	3.1343	1.7677	2.5585	3.7691		1.7748
H12	2.1726	2.9493	2.4842	3.2643	3.4813	1.0911	3.8005	1.7686	3.7691	4.3215	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.960	C1	C5	H7	110.712
C1	C5	H9	110.343	C1	C5	H10	111.415
C1	C6	H8	110.712	C1	C6	H11	110.343
C1	C6	H12	111.415	S2	C1	H3	102.329
S2	C1	C5	111.779	S2	C1	C6	111.779
H3	C1	C5	109.035	H3	C1	C6	109.035
C5	C1	C6	112.355	H7	C5	H9	107.670
H7	C5	H10	108.033	H8	C6	H11	107.670
H8	C6	H12	108.033	H9	C5	H10	108.548
H11	C6	H12	108.548

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

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

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	C	-0.015
2	S	-0.059
3	H	0.193
4	H	0.058
5	C	-0.587
6	C	-0.587
7	H	0.162
8	H	0.162
9	H	0.158
10	H	0.178
11	H	0.158
12	H	0.178

	x	y	z	Total
	0.329	1.809	0.000	1.838
CHELPG
AIM
ESP

	x	y	z
x	7.387	-0.301	0.000
y	-0.301	9.442	0.000
z	0.000	0.000	8.134

<r²>	125.177
(<r²>)^1/2	11.188

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

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

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)