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	hartrees
Energy at 0K	-517.273107
Energy at 298.15K	-517.281663
Nuclear repulsion energy	169.223302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3031	20.54
2	A'	3111	3001	55.80
3	A'	3063	2955	4.21
4	A'	3036	2928	35.41
5	A'	2673	2578	3.81
6	A'	1475	1422	6.93
7	A'	1467	1415	11.77
8	A'	1394	1345	4.39
9	A'	1283	1238	15.63
10	A'	1179	1137	4.91
11	A'	1093	1054	20.69
12	A'	905	873	1.96
13	A'	853	823	6.28
14	A'	616	594	5.55
15	A'	408	394	0.30
16	A'	336	324	0.18
17	A'	263	254	0.03
18	A"	3140	3029	13.91
19	A"	3104	2994	0.01
20	A"	3031	2923	17.59
21	A"	1455	1403	3.37
22	A"	1452	1401	0.07
23	A"	1378	1329	10.50
24	A"	1317	1270	0.43
25	A"	1142	1102	0.90
26	A"	948	914	0.06
27	A"	920	888	1.18
28	A"	325	314	2.18
29	A"	234	226	0.35
30	A"	218	211	12.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.392	0.000
S2	0.054	-1.396	0.000
H3	-1.509	0.341	0.000
H4	1.399	-1.209	0.000
C5	0.054	1.097	1.269
C6	0.054	1.097	-1.269
H7	1.152	1.130	1.319
H8	1.152	1.130	-1.319
H9	-0.314	2.134	1.286
H10	-0.312	0.584	2.167
H11	-0.312	0.584	-2.167
H12	-0.314	2.134	-1.286

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8475	1.1006	2.4150	1.5242	1.5242	2.1732	2.1732	2.1675	2.1772	2.1772	2.1675
S2	1.8475		2.3370	1.3578	2.7980	2.7980	3.0542	3.0542	3.7756	2.9581	2.9581	3.7756
H3	1.1006	2.3370		3.2949	2.1506	2.1506	3.0729	3.0729	2.5094	2.4868	2.4868	2.5094
H4	2.4150	1.3578	3.2949		2.9559	2.9559	2.6965	2.6965	3.9703	3.2919	3.2919	3.9703
C5	1.5242	2.7980	2.1506	2.9559		2.5389	1.0997	2.8123	1.1008	1.0965	3.4934	2.7820
C6	1.5242	2.7980	2.1506	2.9559	2.5389		2.8123	1.0997	2.7820	3.4934	1.0965	1.1008
H7	2.1732	3.0542	3.0729	2.6965	1.0997	2.8123		2.6389	1.7773	1.7777	3.8204	3.1534
H8	2.1732	3.0542	3.0729	2.6965	2.8123	1.0997	2.6389		3.1534	3.8204	1.7777	1.7773
H9	2.1675	3.7756	2.5094	3.9703	1.1008	2.7820	1.7773	3.1534		1.7833	3.7844	2.5712
H10	2.1772	2.9581	2.4868	3.2919	1.0965	3.4934	1.7777	3.8204	1.7833		4.3332	3.7844
H11	2.1772	2.9581	2.4868	3.2919	3.4934	1.0965	3.8204	1.7777	3.7844	4.3332		1.7833
H12	2.1675	3.7756	2.5094	3.9703	2.7820	1.1008	3.1534	1.7773	2.5712	3.7844	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.587	C1	C5	H7	110.800
C1	C5	H9	110.281	C1	C5	H10	111.310
C1	C6	H8	110.800	C1	C6	H11	111.310
C1	C6	H12	110.281	S2	C1	H3	101.874
S2	C1	C5	111.810	S2	C1	C6	111.810
H3	C1	C5	108.966	H3	C1	C6	108.966
C5	C1	C6	112.791	H7	C5	H9	107.743
H7	C5	H10	108.086	H8	C6	H11	108.086
H8	C6	H12	107.743	H9	C5	H10	108.506
H11	C6	H12	108.506

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.608
2	S	0.072
3	H	-0.290
4	H	0.129
5	C	0.791
6	C	0.791
7	H	-0.149
8	H	-0.149
9	H	-0.142
10	H	-0.151
11	H	-0.151
12	H	-0.142

	x	y	z	Total
	0.235	1.766	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	8.115	-0.306	0.000
y	-0.306	10.383	0.000
z	0.000	0.000	9.099

<r²>	126.082
(<r²>)^1/2	11.229

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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