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	hartrees
Energy at 0K	-517.353853
Energy at 298.15K	-517.362343
HF Energy	-517.353853
Nuclear repulsion energy	170.126326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3011	20.08
2	A'	3120	2982	58.30
3	A'	3082	2946	3.34
4	A'	3049	2915	32.50
5	A'	2747	2626	4.28
6	A'	1506	1439	9.86
7	A'	1498	1432	8.74
8	A'	1425	1362	5.69
9	A'	1303	1246	14.33
10	A'	1199	1146	3.92
11	A'	1115	1066	19.59
12	A'	910	870	2.38
13	A'	881	842	6.79
14	A'	626	598	5.05
15	A'	415	397	0.34
16	A'	340	325	0.17
17	A'	234	223	0.04
18	A"	3147	3009	16.01
19	A"	3112	2975	0.00
20	A"	3046	2912	16.74
21	A"	1485	1420	4.56
22	A"	1485	1419	0.08
23	A"	1408	1346	8.43
24	A"	1335	1276	0.64
25	A"	1144	1094	1.26
26	A"	962	920	0.00
27	A"	939	897	1.39
28	A"	330	316	2.45
29	A"	206	197	8.49
30	A"	194	186	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	0.385	0.000
S2	0.054	-1.391	0.000
H3	-1.502	0.343	0.000
H4	1.385	-1.202	0.000
C5	0.054	1.094	1.264
C6	0.054	1.094	-1.264
H7	1.145	1.118	1.310
H8	1.145	1.118	-1.310
H9	-0.303	2.126	1.272
H10	-0.311	0.593	2.158
H11	-0.303	2.126	-1.272
H12	-0.311	0.593	-2.158

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8356	1.0912	2.3965	1.5224	1.5224	2.1623	2.1623	2.1593	2.1707	2.1593	2.1707
S2	1.8356		2.3296	1.3434	2.7878	2.7878	3.0332	3.0332	3.7569	2.9544	3.7569	2.9544
H3	1.0912	2.3296		3.2738	2.1409	2.1409	3.0531	3.0531	2.4969	2.4774	2.4969	2.4774
H4	2.3965	1.3434	3.2738		2.9393	2.9393	2.6755	2.6755	3.9426	3.2800	3.9426	3.2800
C5	1.5224	2.7878	2.1409	2.9393		2.5282	1.0916	2.7958	1.0922	1.0883	2.7616	3.4782
C6	1.5224	2.7878	2.1409	2.9393	2.5282		2.7958	1.0916	2.7616	3.4782	1.0922	1.0883
H7	2.1623	3.0332	3.0531	2.6755	1.0916	2.7958		2.6205	1.7645	1.7651	3.1276	3.7983
H8	2.1623	3.0332	3.0531	2.6755	2.7958	1.0916	2.6205		3.1276	3.7983	1.7645	1.7651
H9	2.1593	3.7569	2.4969	3.9426	1.0922	2.7616	1.7645	3.1276		1.7704	2.5448	3.7575
H10	2.1707	2.9544	2.4774	3.2800	1.0883	3.4782	1.7651	3.7983	1.7704		3.7575	4.3166
H11	2.1593	3.7569	2.4969	3.9426	2.7616	1.0922	3.1276	1.7645	2.5448	3.7575		1.7704
H12	2.1707	2.9544	2.4774	3.2800	3.4782	1.0883	3.7983	1.7651	3.7575	4.3166	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.628	C1	C5	H7	110.544
C1	C5	H9	110.263	C1	C5	H10	111.411
C1	C6	H8	110.544	C1	C6	H11	110.263
C1	C6	H12	111.411	S2	C1	H3	102.501
S2	C1	C5	111.902	S2	C1	C6	111.902
H3	C1	C5	108.873	H3	C1	C6	108.873
C5	C1	C6	112.264	H7	C5	H9	107.804
H7	C5	H10	108.137	H8	C6	H11	107.804
H8	C6	H12	108.137	H9	C5	H10	108.572
H11	C6	H12	108.572

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

using model chemistry: wB97X-D/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.083
2	S	-0.173
3	H	0.110
4	H	0.093
5	C	-0.269
6	C	-0.269
7	H	0.091
8	H	0.091
9	H	0.094
10	H	0.110
11	H	0.094
12	H	0.110

	x	y	z	Total
	0.267	1.717	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	7.513	-0.322	0.000
y	-0.322	9.516	0.000
z	0.000	0.000	7.855

<r²>	124.857
(<r²>)^1/2	11.174

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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