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	hartrees
Energy at 0K	-516.394236
Energy at 298.15K	-516.402915
HF Energy	-515.801985
Nuclear repulsion energy	169.494446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3043	16.31
2	A'	3175	3017	47.12
3	A'	3105	2951	6.11
4	A'	3080	2927	25.29
5	A'	2765	2628	5.79
6	A'	1502	1427	7.55
7	A'	1496	1422	9.91
8	A'	1414	1344	3.41
9	A'	1306	1241	14.61
10	A'	1198	1139	3.22
11	A'	1117	1062	16.98
12	A'	933	886	0.83
13	A'	873	830	7.92
14	A'	645	613	3.70
15	A'	410	389	0.58
16	A'	345	328	0.17
17	A'	284	270	0.11
18	A"	3200	3041	10.90
19	A"	3169	3012	0.12
20	A"	3077	2925	16.50
21	A"	1485	1411	3.10
22	A"	1481	1407	0.07
23	A"	1399	1330	5.84
24	A"	1340	1274	1.05
25	A"	1164	1107	1.05
26	A"	966	918	0.01
27	A"	932	886	1.06
28	A"	335	319	3.70
29	A"	256	244	0.34
30	A"	222	211	15.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.566	0.000
S2	-0.989	-0.982	0.000
H3	-0.777	1.352	0.000
H4	0.077	-1.810	0.000
C5	0.844	0.699	1.266
C6	0.844	0.699	-1.266
H7	1.606	-0.098	1.305
H8	1.606	-0.098	-1.305
H9	1.369	1.670	1.278
H10	0.222	0.622	2.171
H11	0.222	0.622	-2.171
H12	1.369	1.670	-1.278

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8367	1.1050	2.3769	1.5278	1.5278	2.1729	2.1729	2.1741	2.1827	2.1827	2.1741
S2	1.8367		2.3434	1.3494	2.7910	2.7910	3.0355	3.0355	3.7715	2.9583	2.9583	3.7715
H3	1.1050	2.3434		3.2748	2.1580	2.1580	3.0791	3.0791	2.5179	2.4985	2.4985	2.5179
H4	2.3769	1.3494	3.2748		2.9134	2.9134	2.6399	2.6399	3.9256	3.2629	3.2629	3.9256
C5	1.5278	2.7910	2.1580	2.9134		2.5330	1.1034	2.7978	1.1034	1.0998	3.4937	2.7738
C6	1.5278	2.7910	2.1580	2.9134	2.5330		2.7978	1.1034	2.7738	3.4937	1.0998	1.1034
H7	2.1729	3.0355	3.0791	2.6399	1.1034	2.7978		2.6097	1.7839	1.7836	3.8092	3.1393
H8	2.1729	3.0355	3.0791	2.6399	2.7978	1.1034	2.6097		3.1393	3.8092	1.7836	1.7839
H9	2.1741	3.7715	2.5179	3.9256	1.1034	2.7738	1.7839	3.1393		1.7911	3.7825	2.5568
H10	2.1827	2.9583	2.4985	3.2629	1.0998	3.4937	1.7836	3.8092	1.7911		4.3412	3.7825
H11	2.1827	2.9583	2.4985	3.2629	3.4937	1.0998	3.8092	1.7836	3.7825	4.3412		1.7911
H12	2.1741	3.7715	2.5179	3.9256	2.7738	1.1034	3.1393	1.7839	2.5568	3.7825	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.270	C1	C5	H7	110.307
C1	C5	H9	110.396	C1	C5	H10	111.292
C1	C6	H8	110.307	C1	C6	H11	111.292
C1	C6	H12	110.396	S2	C1	H3	102.760
S2	C1	C5	111.773	S2	C1	C6	111.773
H3	C1	C5	109.045	H3	C1	C6	109.045
C5	C1	C6	111.988	H7	C5	H9	107.876
H7	C5	H10	108.104	H8	C6	H11	108.104
H8	C6	H12	107.876	H9	C5	H10	108.765
H11	C6	H12	108.765

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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