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	hartrees
Energy at 0K	-516.540986
Energy at 298.15K	-516.549702
HF Energy	-515.814287
Nuclear repulsion energy	170.483691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3017	18.87
2	A'	3160	2993	54.42
3	A'	3104	2939	4.33
4	A'	3075	2912	25.92
5	A'	2665	2524	9.32
6	A'	1543	1462	16.64
7	A'	1538	1456	9.59
8	A'	1458	1381	8.13
9	A'	1351	1280	11.61
10	A'	1224	1160	1.86
11	A'	1145	1084	27.49
12	A'	939	889	0.98
13	A'	895	847	11.03
14	A'	659	624	3.71
15	A'	420	398	0.83
16	A'	354	335	0.30
17	A'	291	276	0.20
18	A"	3183	3015	11.51
19	A"	3154	2987	0.18
20	A"	3071	2909	15.54
21	A"	1525	1444	4.26
22	A"	1520	1440	0.11
23	A"	1440	1364	12.07
24	A"	1359	1287	0.22
25	A"	1173	1111	0.63
26	A"	983	931	0.00
27	A"	954	904	2.38
28	A"	343	325	2.40
29	A"	260	246	0.00
30	A"	201	190	20.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
S2	-0.987	-0.969	0.000
H3	-0.760	1.351	0.000
H4	0.070	-1.804	0.000
C5	0.842	0.689	1.263
C6	0.842	0.689	-1.263
H7	1.588	-0.110	1.307
H8	1.588	-0.110	-1.307
H9	1.373	1.646	1.275
H10	0.223	0.622	2.159
H11	0.223	0.622	-2.159
H12	1.373	1.646	-1.275

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8218	1.0954	2.3671	1.5235	1.5235	2.1642	2.1642	2.1642	2.1710	2.1710	2.1642
S2	1.8218		2.3315	1.3466	2.7730	2.7730	3.0127	3.0127	3.7457	2.9418	2.9418	3.7457
H3	1.0954	2.3315		3.2624	2.1451	2.1451	3.0592	3.0592	2.5020	2.4817	2.4817	2.5020
H4	2.3671	1.3466	3.2624		2.8991	2.8991	2.6232	2.6232	3.9015	3.2505	3.2505	3.9015
C5	1.5235	2.7730	2.1451	2.8991		2.5263	1.0939	2.7933	1.0941	1.0908	3.4780	2.7640
C6	1.5235	2.7730	2.1451	2.8991	2.5263		2.7933	1.0939	2.7640	3.4780	1.0908	1.0941
H7	2.1642	3.0127	3.0592	2.6232	1.0939	2.7933		2.6149	1.7696	1.7672	3.7964	3.1305
H8	2.1642	3.0127	3.0592	2.6232	2.7933	1.0939	2.6149		3.1305	3.7964	1.7672	1.7696
H9	2.1642	3.7457	2.5020	3.9015	1.0941	2.7640	1.7696	3.1305		1.7750	3.7631	2.5502
H10	2.1710	2.9418	2.4817	3.2505	1.0908	3.4780	1.7672	3.7964	1.7750		4.3173	3.7631
H11	2.1710	2.9418	2.4817	3.2505	3.4780	1.0908	3.7964	1.7672	3.7631	4.3173		1.7750
H12	2.1642	3.7457	2.5020	3.9015	2.7640	1.0941	3.1305	1.7696	2.5502	3.7631	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.510	C1	C5	H7	110.477
C1	C5	H9	110.464	C1	C5	H10	111.211
C1	C6	H8	110.477	C1	C6	H11	111.211
C1	C6	H12	110.464	S2	C1	H3	103.283
S2	C1	C5	111.667	S2	C1	C6	111.667
H3	C1	C5	108.891	H3	C1	C6	108.891
C5	C1	C6	112.016	H7	C5	H9	107.945
H7	C5	H10	107.980	H8	C6	H11	107.980
H8	C6	H12	107.945	H9	C5	H10	108.661
H11	C6	H12	108.661

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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