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	hartrees
Energy at 0K	-516.384379
Energy at 298.15K	-516.393123
HF Energy	-515.786019
Nuclear repulsion energy	170.675509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3030	18.36
2	A'	3218	3007	50.25
3	A'	3153	2946	5.81
4	A'	3126	2920	23.07
5	A'	2816	2632	11.24
6	A'	1565	1463	6.94
7	A'	1559	1457	8.10
8	A'	1474	1378	3.39
9	A'	1362	1273	12.21
10	A'	1237	1156	1.71
11	A'	1158	1082	23.08
12	A'	945	883	0.91
13	A'	909	849	10.38
14	A'	661	618	3.75
15	A'	419	391	0.80
16	A'	353	330	0.26
17	A'	286	267	0.13
18	A"	3241	3029	11.44
19	A"	3212	3002	0.07
20	A"	3123	2918	14.44
21	A"	1548	1447	3.08
22	A"	1545	1444	0.10
23	A"	1456	1361	4.86
24	A"	1380	1290	0.64
25	A"	1183	1106	0.73
26	A"	993	928	0.00
27	A"	962	899	1.36
28	A"	343	321	4.14
29	A"	259	242	0.01
30	A"	220	206	17.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.561	0.000
S2	-0.985	-0.974	0.000
H3	-0.761	1.343	0.000
H4	0.063	-1.798	0.000
C5	0.842	0.693	1.260
C6	0.842	0.693	-1.260
H7	1.592	-0.096	1.300
H8	1.592	-0.096	-1.300
H9	1.361	1.651	1.267
H10	0.227	0.623	2.153
H11	0.227	0.623	-2.153
H12	1.361	1.651	-1.267

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8247	1.0913	2.3602	1.5211	1.5211	2.1580	2.1580	2.1556	2.1663	2.1663	2.1556
S2	1.8247		2.3287	1.3331	2.7761	2.7761	3.0174	3.0174	3.7424	2.9428	2.9428	3.7424
H3	1.0913	2.3287		3.2477	2.1401	2.1401	3.0495	3.0495	2.4912	2.4765	2.4765	2.4912
H4	2.3602	1.3331	3.2477		2.8983	2.8983	2.6316	2.6316	3.8970	3.2445	3.2445	3.8970
C5	1.5211	2.7761	2.1401	2.8983		2.5203	1.0896	2.7823	1.0897	1.0865	3.4692	2.7523
C6	1.5211	2.7761	2.1401	2.8983	2.5203		2.7823	1.0896	2.7523	3.4692	1.0865	1.0897
H7	2.1580	3.0174	3.0495	2.6316	1.0896	2.7823		2.6006	1.7623	1.7628	3.7826	3.1140
H8	2.1580	3.0174	3.0495	2.6316	2.7823	1.0896	2.6006		3.1140	3.7826	1.7628	1.7623
H9	2.1556	3.7424	2.4912	3.8970	1.0897	2.7523	1.7623	3.1140		1.7686	3.7475	2.5345
H10	2.1663	2.9428	2.4765	3.2445	1.0865	3.4692	1.7628	3.7826	1.7686		4.3070	3.7475
H11	2.1663	2.9428	2.4765	3.2445	3.4692	1.0865	3.7826	1.7628	3.7475	4.3070		1.7686
H12	2.1556	3.7424	2.4912	3.8970	2.7523	1.0897	3.1140	1.7623	2.5345	3.7475	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.471	C1	C5	H7	110.413
C1	C5	H9	110.211	C1	C5	H10	111.263
C1	C6	H8	110.413	C1	C6	H11	111.263
C1	C6	H12	110.211	S2	C1	H3	103.093
S2	C1	C5	111.820	S2	C1	C6	111.820
H3	C1	C5	108.897	H3	C1	C6	108.897
C5	C1	C6	111.877	H7	C5	H9	107.931
H7	C5	H10	108.206	H8	C6	H11	108.206
H8	C6	H12	107.931	H9	C5	H10	108.722
H11	C6	H12	108.722

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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