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	hartrees
Energy at 0K	-30.969119
Energy at 298.15K	-30.977845
Nuclear repulsion energy	72.705443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	2990	90.18
2	A'	3298	2973	104.54
3	A'	3273	2951	32.90
4	A'	3208	2892	75.19
5	A'	2687	2422	52.36
6	A'	1639	1477	10.17
7	A'	1632	1471	13.10
8	A'	1570	1415	5.36
9	A'	1416	1276	29.09
10	A'	1304	1175	5.25
11	A'	1213	1093	41.28
12	A'	966	870	5.38
13	A'	902	813	18.18
14	A'	627	565	22.81
15	A'	432	389	1.12
16	A'	355	320	0.57
17	A'	271	244	0.10
18	A"	3308	2982	46.19
19	A"	3275	2952	0.52
20	A"	3202	2887	37.78
21	A"	1624	1464	2.12
22	A"	1622	1462	2.04
23	A"	1554	1401	5.96
24	A"	1468	1324	0.58
25	A"	1237	1115	2.05
26	A"	1050	946	0.00
27	A"	1028	927	2.14
28	A"	337	303	3.55
29	A"	245	221	0.10
30	A"	204	184	28.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.434	0.000
S2	-1.744	-0.328	0.000
H3	-0.222	1.497	0.000
H4	-1.383	-1.643	0.000
C5	0.776	0.066	1.281
C6	0.776	0.066	-1.281
H7	0.972	-1.006	1.326
H8	0.972	-1.006	-1.326
H9	1.737	0.584	1.292
H10	0.221	0.348	2.173
H11	0.221	0.348	-2.173
H12	1.737	0.584	-1.292

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9028	1.0863	2.4950	1.5424	1.5424	2.1857	2.1857	2.1701	2.1857	2.1857	2.1701
S2	1.9028		2.3767	1.3632	2.8539	2.8539	3.0972	3.0972	3.8231	3.0063	3.0063	3.8231
H3	1.0863	2.3767		3.3480	2.1645	2.1645	3.0742	3.0742	2.5179	2.4973	2.4973	2.5179
H4	2.4950	1.3632	3.3480		3.0369	3.0369	2.7766	2.7766	4.0450	3.3554	3.3554	4.0450
C5	1.5424	2.8539	2.1645	3.0369		2.5629	1.0910	2.8263	1.0918	1.0873	3.5099	2.7958
C6	1.5424	2.8539	2.1645	3.0369	2.5629		2.8263	1.0910	2.7958	3.5099	1.0873	1.0918
H7	2.1857	3.0972	3.0742	2.7766	1.0910	2.8263		2.6525	1.7650	1.7652	3.8266	3.1577
H8	2.1857	3.0972	3.0742	2.7766	2.8263	1.0910	2.6525		3.1577	3.8266	1.7652	1.7650
H9	2.1701	3.8231	2.5179	4.0450	1.0918	2.7958	1.7650	3.1577		1.7689	3.7896	2.5847
H10	2.1857	3.0063	2.4973	3.3554	1.0873	3.5099	1.7652	3.8266	1.7689		4.3456	3.7896
H11	2.1857	3.0063	2.4973	3.3554	3.5099	1.0873	3.8266	1.7652	3.7896	4.3456		1.7689
H12	2.1701	3.8231	2.5179	4.0450	2.7958	1.0918	3.1577	1.7650	2.5847	3.7896	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.265	C1	C5	H7	111.030
C1	C5	H9	109.752	C1	C5	H10	111.252
C1	C6	H8	111.030	C1	C6	H11	111.252
C1	C6	H12	109.752	S2	C1	H3	101.835
S2	C1	C5	111.433	S2	C1	C6	111.433
H3	C1	C5	109.632	H3	C1	C6	109.632
C5	C1	C6	112.359	H7	C5	H9	107.913
H7	C5	H10	108.263	H8	C6	H11	108.263
H8	C6	H12	107.913	H9	C5	H10	108.531
H11	C6	H12	108.531

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.247
2	S	-0.019
3	H	0.140
4	H	-0.004
5	C	-0.289
6	C	-0.289
7	H	0.099
8	H	0.099
9	H	0.105
10	H	0.151
11	H	0.151
12	H	0.105

	x	y	z	Total
	2.542	-0.224	0.000	2.552
CHELPG
AIM
ESP

	x	y	z
x	8.236	0.876	0.000
y	0.876	6.559	0.000
z	0.000	0.000	5.602

<r²>	93.794
(<r²>)^1/2	9.685

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

using model chemistry: HF/CEP-31G

States and conformations

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