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	hartrees
Energy at 0K	-516.341100
Energy at 298.15K	-516.349783
HF Energy	-515.770629
Nuclear repulsion energy	169.685189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3004	20.24
2	A'	3149	2980	55.47
3	A'	3098	2932	4.71
4	A'	3074	2910	25.33
5	A'	2712	2567	20.37
6	A'	1556	1473	8.85
7	A'	1551	1468	9.05
8	A'	1477	1398	4.49
9	A'	1367	1294	11.97
10	A'	1236	1170	1.53
11	A'	1155	1093	23.27
12	A'	940	889	1.24
13	A'	900	852	10.04
14	A'	656	621	3.96
15	A'	422	399	0.75
16	A'	352	333	0.24
17	A'	278	263	0.12
18	A"	3172	3002	13.61
19	A"	3142	2974	0.01
20	A"	3070	2906	14.38
21	A"	1540	1458	3.62
22	A"	1538	1455	0.06
23	A"	1461	1383	7.47
24	A"	1384	1310	0.27
25	A"	1179	1116	0.76
26	A"	992	939	0.01
27	A"	963	912	1.56
28	A"	340	321	3.20
29	A"	253	239	0.03
30	A"	209	198	18.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.988	-0.981	0.000
H3	-0.767	1.349	0.000
H4	0.067	-1.821	0.000
C5	0.844	0.699	1.267
C6	0.844	0.699	-1.267
H7	1.603	-0.093	1.312
H8	1.603	-0.093	-1.312
H9	1.365	1.665	1.274
H10	0.224	0.629	2.166
H11	0.224	0.629	-2.166
H12	1.365	1.665	-1.274

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8342	1.0978	2.3863	1.5281	1.5281	2.1728	2.1728	2.1676	2.1782	2.1782	2.1676
S2	1.8342		2.3411	1.3489	2.7902	2.7902	3.0369	3.0369	3.7635	2.9585	2.9585	3.7635
H3	1.0978	2.3411		3.2786	2.1501	2.1501	3.0686	3.0686	2.5034	2.4880	2.4880	2.5034
H4	2.3863	1.3489	3.2786		2.9258	2.9258	2.6584	2.6584	3.9325	3.2742	3.2742	3.9325
C5	1.5281	2.7902	2.1501	2.9258		2.5332	1.0975	2.8020	1.0978	1.0945	3.4886	2.7674
C6	1.5281	2.7902	2.1501	2.9258	2.5332		2.8020	1.0975	2.7674	3.4886	1.0945	1.0978
H7	2.1728	3.0369	3.0686	2.6584	1.0975	2.8020		2.6238	1.7747	1.7753	3.8100	3.1359
H8	2.1728	3.0369	3.0686	2.6584	2.8020	1.0975	2.6238		3.1359	3.8100	1.7753	1.7747
H9	2.1676	3.7635	2.5034	3.9325	1.0978	2.7674	1.7747	3.1359		1.7807	3.7690	2.5476
H10	2.1782	2.9585	2.4880	3.2742	1.0945	3.4886	1.7753	3.8100	1.7807		4.3313	3.7690
H11	2.1782	2.9585	2.4880	3.2742	3.4886	1.0945	3.8100	1.7753	3.7690	4.3313		1.7807
H12	2.1676	3.7635	2.5034	3.9325	2.7674	1.0978	3.1359	1.7747	2.5476	3.7690	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.924	C1	C5	H7	110.622
C1	C5	H9	110.197	C1	C5	H10	111.235
C1	C6	H8	110.622	C1	C6	H11	111.235
C1	C6	H12	110.197	S2	C1	H3	103.081
S2	C1	C5	111.845	S2	C1	C6	111.845
H3	C1	C5	108.824	H3	C1	C6	108.824
C5	C1	C6	111.969	H7	C5	H9	107.882
H7	C5	H10	108.172	H8	C6	H11	108.172
H8	C6	H12	107.882	H9	C5	H10	108.634
H11	C6	H12	108.634

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

using model chemistry: CCD/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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All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: CCD/6-31G*

States and conformations

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