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	hartrees
Energy at 0K	-31.552268
Energy at 298.15K	-31.560910
HF Energy	-31.054738
Nuclear repulsion energy	73.005624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3035	32.41
2	A'	3174	3014	79.82
3	A'	3133	2975	5.95
4	A'	3079	2923	36.08
5	A'	2743	2604	13.67
6	A'	1528	1451	14.02
7	A'	1524	1447	6.71
8	A'	1450	1377	5.61
9	A'	1338	1270	16.82
10	A'	1215	1154	2.86
11	A'	1139	1082	30.05
12	A'	933	886	1.26
13	A'	888	843	12.53
14	A'	653	620	5.51
15	A'	408	387	1.01
16	A'	344	327	0.28
17	A'	281	267	0.10
18	A"	3193	3032	15.65
19	A"	3168	3008	0.04
20	A"	3077	2922	23.44
21	A"	1513	1436	3.34
22	A"	1509	1433	0.04
23	A"	1436	1364	6.27
24	A"	1357	1289	0.43
25	A"	1169	1110	1.05
26	A"	979	929	0.01
27	A"	946	898	2.44
28	A"	333	317	3.32
29	A"	253	240	0.11
30	A"	217	206	18.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.568	0.000
S2	-1.001	-0.979	0.000
H3	-0.768	1.363	0.000
H4	0.055	-1.827	0.000
C5	0.856	0.696	1.279
C6	0.856	0.696	-1.279
H7	1.616	-0.107	1.317
H8	1.616	-0.107	-1.317
H9	1.384	1.669	1.286
H10	0.229	0.623	2.183
H11	0.229	0.623	-2.183
H12	1.384	1.669	-1.286

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8429	1.1054	2.3961	1.5442	1.5442	2.1910	2.1910	2.1861	2.1953	2.1953	2.1861
S2	1.8429		2.3539	1.3549	2.8093	2.8093	3.0568	3.0568	3.7885	2.9742	2.9742	3.7885
H3	1.1054	2.3539		3.2950	2.1722	2.1722	3.0948	3.0948	2.5250	2.5110	2.5110	2.5250
H4	2.3961	1.3549	3.2950		2.9401	2.9401	2.6701	2.6701	3.9549	3.2864	3.2864	3.9549
C5	1.5442	2.8093	2.1722	2.9401		2.5572	1.1059	2.8208	1.1065	1.1026	3.5183	2.7927
C6	1.5442	2.8093	2.1722	2.9401	2.5572		2.8208	1.1059	2.7927	3.5183	1.1026	1.1065
H7	2.1910	3.0568	3.0948	2.6701	1.1059	2.8208		2.6333	1.7912	1.7906	3.8342	3.1589
H8	2.1910	3.0568	3.0948	2.6701	2.8208	1.1059	2.6333		3.1589	3.8342	1.7906	1.7912
H9	2.1861	3.7885	2.5250	3.9549	1.1065	2.7927	1.7912	3.1589		1.7973	3.8018	2.5711
H10	2.1953	2.9742	2.5110	3.2864	1.1026	3.5183	1.7906	3.8342	1.7973		4.3652	3.8018
H11	2.1953	2.9742	2.5110	3.2864	3.5183	1.1026	3.8342	1.7906	3.8018	4.3652		1.7973
H12	2.1861	3.7885	2.5250	3.9549	2.7927	1.1065	3.1589	1.7912	2.5711	3.8018	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.852	C1	C5	H7	110.439
C1	C5	H9	110.020	C1	C5	H10	110.974
C1	C6	H8	110.439	C1	C6	H11	110.974
C1	C6	H12	110.020	S2	C1	H3	103.086
S2	C1	C5	111.771	S2	C1	C6	111.771
H3	C1	C5	109.007	H3	C1	C6	109.007
C5	C1	C6	111.783	H7	C5	H9	108.112
H7	C5	H10	108.335	H8	C6	H11	108.335
H8	C6	H12	108.112	H9	C5	H10	108.889
H11	C6	H12	108.889

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

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

States and conformations

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