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	hartrees
Energy at 0K	-517.334026
Energy at 298.15K	-517.342618
HF Energy	-517.334026
Nuclear repulsion energy	169.728024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3010	21.85
2	A'	3118	2983	65.07
3	A'	3081	2947	2.92
4	A'	3045	2913	32.79
5	A'	2753	2633	6.55
6	A'	1505	1439	11.72
7	A'	1499	1434	9.85
8	A'	1425	1363	6.26
9	A'	1311	1254	14.88
10	A'	1196	1144	3.01
11	A'	1119	1071	27.94
12	A'	911	872	2.79
13	A'	887	849	8.92
14	A'	627	600	6.56
15	A'	418	400	0.56
16	A'	343	328	0.32
17	A'	254	243	0.09
18	A"	3144	3007	16.78
19	A"	3109	2974	0.03
20	A"	3041	2909	17.57
21	A"	1487	1422	3.90
22	A"	1484	1419	0.05
23	A"	1409	1348	8.61
24	A"	1337	1278	0.44
25	A"	1147	1097	1.17
26	A"	963	921	0.00
27	A"	941	900	2.17
28	A"	334	320	2.73
29	A"	226	216	11.68
30	A"	219	209	5.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.411	0.385	0.000
S2	0.054	-1.395	0.000
H3	-1.504	0.344	0.000
H4	1.386	-1.200	0.000
C5	0.054	1.097	1.267
C6	0.054	1.097	-1.267
H7	1.148	1.123	1.315
H8	1.148	1.123	-1.315
H9	-0.305	2.131	1.275
H10	-0.312	0.595	2.164
H11	-0.305	2.131	-1.275
H12	-0.312	0.595	-2.164

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8400	1.0939	2.3967	1.5260	1.5260	2.1688	2.1688	2.1643	2.1761	2.1643	2.1761
S2	1.8400		2.3356	1.3461	2.7953	2.7953	3.0439	3.0439	3.7664	2.9624	3.7664	2.9624
H3	1.0939	2.3356		3.2774	2.1452	2.1452	3.0609	3.0609	2.5011	2.4831	2.5011	2.4831
H4	2.3967	1.3461	3.2774		2.9417	2.9417	2.6801	2.6801	3.9473	3.2845	3.9473	3.2845
C5	1.5260	2.7953	2.1452	2.9417		2.5339	1.0945	2.8038	1.0948	1.0910	2.7679	3.4864
C6	1.5260	2.7953	2.1452	2.9417	2.5339		2.8038	1.0945	2.7679	3.4864	1.0948	1.0910
H7	2.1688	3.0439	3.0609	2.6801	1.0945	2.8038		2.6296	1.7684	1.7693	3.1359	3.8091
H8	2.1688	3.0439	3.0609	2.6801	2.8038	1.0945	2.6296		3.1359	3.8091	1.7684	1.7693
H9	2.1643	3.7664	2.5011	3.9473	1.0948	2.7679	1.7684	3.1359		1.7741	2.5505	3.7662
H10	2.1761	2.9624	2.4831	3.2845	1.0910	3.4864	1.7693	3.8091	1.7741		3.7662	4.3273
H11	2.1643	3.7664	2.5011	3.9473	2.7679	1.0948	3.1359	1.7684	2.5505	3.7662		1.7741
H12	2.1761	2.9624	2.4831	3.2845	3.4864	1.0910	3.8091	1.7693	3.7662	4.3273	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.331	C1	C5	H7	110.640
C1	C5	H9	110.264	C1	C5	H10	111.431
C1	C6	H8	110.640	C1	C6	H11	110.264
C1	C6	H12	111.431	S2	C1	H3	102.519
S2	C1	C5	111.955	S2	C1	C6	111.955
H3	C1	C5	108.813	H3	C1	C6	108.813
C5	C1	C6	112.255	H7	C5	H9	107.759
H7	C5	H10	108.112	H8	C6	H11	107.759
H8	C6	H12	108.112	H9	C5	H10	108.522
H11	C6	H12	108.522

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.393
2	S	-0.037
3	H	0.169
4	H	0.064
5	C	-0.280
6	C	-0.280
7	H	0.116
8	H	0.116
9	H	0.117
10	H	0.145
11	H	0.117
12	H	0.145

	x	y	z	Total
	0.374	1.845	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	7.171	-0.318	0.000
y	-0.318	9.225	0.000
z	0.000	0.000	7.283

<r²>	125.570
(<r²>)^1/2	11.206

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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