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	hartrees
Energy at 0K	-516.345742
Energy at 298.15K	-516.354418
HF Energy	-515.770531
Nuclear repulsion energy	169.600761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3010	21.99
2	A'	3134	2984	61.17
3	A'	3084	2937	5.11
4	A'	3063	2917	27.91
5	A'	2695	2567	22.82
6	A'	1553	1479	8.32
7	A'	1548	1474	8.59
8	A'	1474	1403	4.18
9	A'	1361	1297	12.36
10	A'	1233	1174	1.61
11	A'	1152	1097	23.42
12	A'	936	891	1.43
13	A'	898	855	9.78
14	A'	651	620	4.39
15	A'	421	401	0.74
16	A'	351	334	0.25
17	A'	277	263	0.12
18	A"	3158	3008	15.50
19	A"	3126	2977	0.02
20	A"	3058	2913	15.38
21	A"	1537	1464	3.44
22	A"	1534	1461	0.08
23	A"	1457	1388	6.75
24	A"	1380	1315	0.35
25	A"	1175	1119	0.77
26	A"	989	941	0.01
27	A"	961	915	1.46
28	A"	339	323	3.39
29	A"	252	240	0.04
30	A"	215	205	18.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.989	-0.982	0.000
H3	-0.768	1.350	0.000
H4	0.068	-1.823	0.000
C5	0.844	0.699	1.267
C6	0.844	0.699	-1.267
H7	1.604	-0.092	1.311
H8	1.604	-0.092	-1.311
H9	1.365	1.667	1.275
H10	0.224	0.628	2.167
H11	0.224	0.628	-2.167
H12	1.365	1.667	-1.275

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8355	1.0986	2.3879	1.5285	1.5285	2.1735	2.1735	2.1686	2.1792	2.1792	2.1686
S2	1.8355		2.3423	1.3501	2.7915	2.7915	3.0388	3.0388	3.7656	2.9597	2.9597	3.7656
H3	1.0986	2.3423		3.2807	2.1512	2.1512	3.0703	3.0703	2.5049	2.4900	2.4900	2.5049
H4	2.3879	1.3501	3.2807		2.9272	2.9272	2.6597	2.6597	3.9347	3.2751	3.2751	3.9347
C5	1.5285	2.7915	2.1512	2.9272		2.5338	1.0982	2.8021	1.0984	1.0950	3.4898	2.7688
C6	1.5285	2.7915	2.1512	2.9272	2.5338		2.8021	1.0982	2.7688	3.4898	1.0950	1.0984
H7	2.1735	3.0388	3.0703	2.6597	1.0982	2.8021		2.6228	1.7755	1.7761	3.8105	3.1368
H8	2.1735	3.0388	3.0703	2.6597	2.8021	1.0982	2.6228		3.1368	3.8105	1.7761	1.7755
H9	2.1686	3.7656	2.5049	3.9347	1.0984	2.7688	1.7755	3.1368		1.7816	3.7712	2.5496
H10	2.1792	2.9597	2.4900	3.2751	1.0950	3.4898	1.7761	3.8105	1.7816		4.3334	3.7712
H11	2.1792	2.9597	2.4900	3.2751	3.4898	1.0950	3.8105	1.7761	3.7712	4.3334		1.7816
H12	2.1686	3.7656	2.5049	3.9347	2.7688	1.0984	3.1368	1.7755	2.5496	3.7712	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.912	C1	C5	H7	110.615
C1	C5	H9	110.215	C1	C5	H10	111.260
C1	C6	H8	110.615	C1	C6	H11	111.260
C1	C6	H12	110.215	S2	C1	H3	103.048
S2	C1	C5	111.840	S2	C1	C6	111.840
H3	C1	C5	108.848	H3	C1	C6	108.848
C5	C1	C6	111.965	H7	C5	H9	107.860
H7	C5	H10	108.157	H8	C6	H11	108.157
H8	C6	H12	107.860	H9	C5	H10	108.632
H11	C6	H12	108.632

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

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

States and conformations

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