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	hartrees
Energy at 0K	-516.258216
Energy at 298.15K	-516.266985
HF Energy	-515.771330
Nuclear repulsion energy	170.301396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3001	21.71
2	A'	3223	2977	60.25
3	A'	3177	2935	3.32
4	A'	3150	2910	28.19
5	A'	2815	2600	18.55
6	A'	1594	1472	9.07
7	A'	1588	1467	8.57
8	A'	1516	1400	4.37
9	A'	1399	1293	13.33
10	A'	1266	1169	1.70
11	A'	1184	1093	25.53
12	A'	959	886	1.68
13	A'	923	853	10.67
14	A'	671	620	5.19
15	A'	430	397	0.79
16	A'	359	332	0.25
17	A'	282	261	0.13
18	A"	3246	2998	14.88
19	A"	3214	2969	0.00
20	A"	3144	2904	15.39
21	A"	1578	1458	3.64
22	A"	1575	1455	0.01
23	A"	1500	1385	6.91
24	A"	1419	1310	0.26
25	A"	1203	1112	0.79
26	A"	1015	937	0.02
27	A"	986	911	1.56
28	A"	346	320	3.24
29	A"	257	237	0.03
30	A"	216	199	19.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.561	0.000
S2	-0.984	-0.979	0.000
H3	-0.764	1.340	0.000
H4	0.054	-1.823	0.000
C5	0.841	0.698	1.263
C6	0.841	0.698	-1.263
H7	1.598	-0.087	1.311
H8	1.598	-0.087	-1.311
H9	1.357	1.660	1.269
H10	0.225	0.630	2.157
H11	0.225	0.630	-2.157
H12	1.357	1.660	-1.269

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8275	1.0909	2.3849	1.5239	1.5239	2.1655	2.1655	2.1590	2.1699	2.1699	2.1590
S2	1.8275		2.3294	1.3384	2.7822	2.7822	3.0296	3.0296	3.7493	2.9501	2.9501	3.7493
H3	1.0909	2.3294		3.2674	2.1409	2.1409	3.0543	3.0543	2.4923	2.4770	2.4770	2.4923
H4	2.3849	1.3384	3.2674		2.9280	2.9280	2.6674	2.6674	3.9298	3.2710	3.2710	3.9298
C5	1.5239	2.7822	2.1409	2.9280		2.5261	1.0911	2.7950	1.0914	1.0881	3.4760	2.7577
C6	1.5239	2.7822	2.1409	2.9280	2.5261		2.7950	1.0911	2.7577	3.4760	1.0881	1.0914
H7	2.1655	3.0296	3.0543	2.6674	1.0911	2.7950		2.6212	1.7638	1.7646	3.7976	3.1250
H8	2.1655	3.0296	3.0543	2.6674	2.7950	1.0911	2.6212		3.1250	3.7976	1.7646	1.7638
H9	2.1590	3.7493	2.4923	3.9298	1.0914	2.7577	1.7638	3.1250		1.7695	3.7530	2.5389
H10	2.1699	2.9501	2.4770	3.2710	1.0881	3.4760	1.7646	3.7976	1.7695		4.3143	3.7530
H11	2.1699	2.9501	2.4770	3.2710	3.4760	1.0881	3.7976	1.7646	3.7530	4.3143		1.7695
H12	2.1590	3.7493	2.4923	3.9298	2.7577	1.0914	3.1250	1.7638	2.5389	3.7530	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.537	C1	C5	H7	110.728
C1	C5	H9	110.194	C1	C5	H10	111.263
C1	C6	H8	110.728	C1	C6	H11	111.263
C1	C6	H12	110.194	S2	C1	H3	102.991
S2	C1	C5	111.916	S2	C1	C6	111.916
H3	C1	C5	108.794	H3	C1	C6	108.794
C5	C1	C6	111.964	H7	C5	H9	107.836
H7	C5	H10	108.145	H8	C6	H11	108.145
H8	C6	H12	107.836	H9	C5	H10	108.570
H11	C6	H12	108.570

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

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

States and conformations

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