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	hartrees
Energy at 0K	-516.357593
Energy at 298.15K	-516.366326
HF Energy	-515.786014
Nuclear repulsion energy	170.478890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3034	18.61
2	A'	3214	3010	51.03
3	A'	3150	2950	5.80
4	A'	3123	2924	23.32
5	A'	2808	2629	11.21
6	A'	1563	1464	6.71
7	A'	1557	1458	7.99
8	A'	1472	1379	3.28
9	A'	1361	1274	12.52
10	A'	1236	1157	1.72
11	A'	1157	1083	22.86
12	A'	943	883	0.95
13	A'	907	850	10.29
14	A'	660	618	3.90
15	A'	418	391	0.80
16	A'	352	329	0.26
17	A'	285	267	0.13
18	A"	3238	3032	11.70
19	A"	3208	3005	0.06
20	A"	3120	2922	14.51
21	A"	1546	1448	2.98
22	A"	1543	1445	0.12
23	A"	1454	1361	4.60
24	A"	1379	1291	0.70
25	A"	1182	1107	0.75
26	A"	992	929	0.00
27	A"	961	900	1.31
28	A"	342	320	4.17
29	A"	258	242	0.01
30	A"	218	204	17.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
S2	-0.986	-0.976	0.000
H3	-0.762	1.346	0.000
H4	0.063	-1.799	0.000
C5	0.843	0.694	1.262
C6	0.843	0.694	-1.262
H7	1.593	-0.096	1.302
H8	1.593	-0.096	-1.302
H9	1.363	1.653	1.268
H10	0.227	0.625	2.156
H11	0.227	0.625	-2.156
H12	1.363	1.653	-1.268

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8272	1.0923	2.3624	1.5229	1.5229	2.1604	2.1604	2.1576	2.1686	2.1686	2.1576
S2	1.8272		2.3322	1.3341	2.7794	2.7794	3.0204	3.0204	3.7466	2.9464	2.9464	3.7466
H3	1.0923	2.3322		3.2511	2.1423	2.1423	3.0527	3.0527	2.4934	2.4789	2.4789	2.4934
H4	2.3624	1.3341	3.2511		2.9008	2.9008	2.6335	2.6335	3.9003	3.2478	3.2478	3.9003
C5	1.5229	2.7794	2.1423	2.9008		2.5234	1.0907	2.7857	1.0908	1.0876	3.4731	2.7551
C6	1.5229	2.7794	2.1423	2.9008	2.5234		2.7857	1.0907	2.7551	3.4731	1.0876	1.0908
H7	2.1604	3.0204	3.0527	2.6335	1.0907	2.7857		2.6039	1.7642	1.7648	3.7870	3.1173
H8	2.1604	3.0204	3.0527	2.6335	2.7857	1.0907	2.6039		3.1173	3.7870	1.7648	1.7642
H9	2.1576	3.7466	2.4934	3.9003	1.0908	2.7551	1.7642	3.1173		1.7705	3.7512	2.5367
H10	2.1686	2.9464	2.4789	3.2478	1.0876	3.4731	1.7648	3.7870	1.7705		4.3115	3.7512
H11	2.1686	2.9464	2.4789	3.2478	3.4731	1.0876	3.7870	1.7648	3.7512	4.3115		1.7705
H12	2.1576	3.7466	2.4934	3.9003	2.7551	1.0908	3.1173	1.7642	2.5367	3.7512	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.442	C1	C5	H7	110.413
C1	C5	H9	110.183	C1	C5	H10	111.253
C1	C6	H8	110.413	C1	C6	H11	111.253
C1	C6	H12	110.183	S2	C1	H3	103.133
S2	C1	C5	111.802	S2	C1	C6	111.802
H3	C1	C5	108.893	H3	C1	C6	108.893
C5	C1	C6	111.886	H7	C5	H9	107.943
H7	C5	H10	108.226	H8	C6	H11	108.226
H8	C6	H12	107.943	H9	C5	H10	108.731
H11	C6	H12	108.731

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

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

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: MP2/6-31G**

States and conformations

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