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	hartrees
Energy at 0K	-516.334726
Energy at 298.15K	-516.343426
HF Energy	-515.770858
Nuclear repulsion energy	169.855731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3003	19.13
2	A'	3173	2978	54.79
3	A'	3126	2934	3.83
4	A'	3099	2909	25.02
5	A'	2732	2565	18.93
6	A'	1564	1468	8.93
7	A'	1558	1462	9.83
8	A'	1483	1392	4.75
9	A'	1371	1287	12.40
10	A'	1241	1164	1.66
11	A'	1159	1088	24.04
12	A'	943	885	1.33
13	A'	903	848	10.38
14	A'	658	617	4.38
15	A'	423	397	0.77
16	A'	353	331	0.25
17	A'	278	261	0.13
18	A"	3198	3001	12.96
19	A"	3166	2972	0.04
20	A"	3095	2905	13.42
21	A"	1548	1453	3.74
22	A"	1545	1450	0.11
23	A"	1467	1377	8.02
24	A"	1389	1304	0.27
25	A"	1184	1111	0.80
26	A"	995	934	0.01
27	A"	966	907	1.61
28	A"	341	320	3.62
29	A"	253	237	0.02
30	A"	214	201	18.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.416	0.381	0.000
S2	0.055	-1.390	0.000
H3	-1.511	0.346	0.000
H4	1.386	-1.180	0.000
C5	0.055	1.094	1.266
C6	0.055	1.094	-1.266
H7	1.150	1.117	1.309
H8	1.150	1.117	-1.309
H9	-0.305	2.128	1.273
H10	-0.310	0.589	2.163
H11	-0.310	0.589	-2.163
H12	-0.305	2.128	-1.273

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8331	1.0955	2.3840	1.5272	1.5272	2.1697	2.1697	2.1649	2.1754	2.1754	2.1649
S2	1.8331		2.3385	1.3470	2.7878	2.7878	3.0331	3.0331	3.7593	2.9544	2.9544	3.7593
H3	1.0955	2.3385		3.2742	2.1481	2.1481	3.0641	3.0641	2.5006	2.4856	2.4856	2.5006
H4	2.3840	1.3470	3.2742		2.9225	2.9225	2.6545	2.6545	3.9273	3.2686	3.2686	3.9273
C5	1.5272	2.7878	2.1481	2.9225		2.5317	1.0956	2.7979	1.0957	1.0924	3.4849	2.7655
C6	1.5272	2.7878	2.1481	2.9225	2.5317		2.7979	1.0956	2.7655	3.4849	1.0924	1.0957
H7	2.1697	3.0331	3.0641	2.6545	1.0956	2.7979		2.6180	1.7718	1.7724	3.8034	3.1315
H8	2.1697	3.0331	3.0641	2.6545	2.7979	1.0956	2.6180		3.1315	3.8034	1.7724	1.7718
H9	2.1649	3.7593	2.5006	3.9273	1.0957	2.7655	1.7718	3.1315		1.7781	3.7654	2.5467
H10	2.1754	2.9544	2.4856	3.2686	1.0924	3.4849	1.7724	3.8034	1.7781		4.3257	3.7654
H11	2.1754	2.9544	2.4856	3.2686	3.4849	1.0924	3.8034	1.7724	3.7654	4.3257		1.7781
H12	2.1649	3.7593	2.5006	3.9273	2.7655	1.0957	3.1315	1.7718	2.5467	3.7654	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.915	C1	C5	H7	110.559
C1	C5	H9	110.169	C1	C5	H10	111.204
C1	C6	H8	110.559	C1	C6	H11	111.204
C1	C6	H12	110.169	S2	C1	H3	103.074
S2	C1	C5	111.803	S2	C1	C6	111.803
H3	C1	C5	108.871	H3	C1	C6	108.871
C5	C1	C6	111.972	H7	C5	H9	107.907
H7	C5	H10	108.200	H8	C6	H11	108.200
H8	C6	H12	107.907	H9	C5	H10	108.708
H11	C6	H12	108.708

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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