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	hartrees
Energy at 0K	-515.810477
Energy at 298.15K	-515.819322
Nuclear repulsion energy	169.625034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	2970	34.90
2	A'	3233	2944	88.41
3	A'	3201	2915	1.68
4	A'	3167	2884	47.24
5	A'	2833	2580	4.09
6	A'	1601	1458	7.02
7	A'	1594	1451	8.07
8	A'	1529	1392	3.23
9	A'	1411	1285	21.30
10	A'	1283	1168	3.88
11	A'	1193	1086	21.57
12	A'	960	874	3.07
13	A'	922	840	6.86
14	A'	660	601	9.01
15	A'	436	397	0.48
16	A'	365	332	0.18
17	A'	284	258	0.08
18	A"	3257	2966	24.81
19	A"	3220	2932	0.10
20	A"	3160	2877	19.77
21	A"	1583	1441	2.97
22	A"	1580	1439	0.00
23	A"	1514	1379	5.55
24	A"	1442	1313	0.34
25	A"	1215	1106	0.60
26	A"	1026	935	0.01
27	A"	998	909	0.78
28	A"	350	319	2.16
29	A"	252	229	0.03
30	A"	221	201	16.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.565	0.000
S2	-0.974	-0.998	0.000
H3	-0.780	1.327	0.000
H4	0.053	-1.860	0.000
C5	0.835	0.714	1.269
C6	0.835	0.714	-1.269
H7	1.602	-0.059	1.324
H8	1.602	-0.059	-1.324
H9	1.336	1.685	1.276
H10	0.213	0.640	2.160
H11	0.213	0.640	-2.160
H12	1.336	1.685	-1.276

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8414	1.0903	2.4251	1.5266	1.5266	2.1703	2.1703	2.1603	2.1714	2.1714	2.1603
S2	1.8414		2.3328	1.3409	2.7957	2.7957	3.0452	3.0452	3.7631	2.9593	2.9593	3.7631
H3	1.0903	2.3328		3.2936	2.1430	2.1430	3.0575	3.0575	2.4960	2.4741	2.4741	2.4960
H4	2.4251	1.3409	3.2936		2.9748	2.9748	2.7197	2.7197	3.9798	3.3075	3.3075	3.9798
C5	1.5266	2.7957	2.1430	2.9748		2.5389	1.0912	2.8134	1.0921	1.0880	3.4856	2.7700
C6	1.5266	2.7957	2.1430	2.9748	2.5389		2.8134	1.0912	2.7700	3.4856	1.0880	1.0921
H7	2.1703	3.0452	3.0575	2.7197	1.0912	2.8134		2.6486	1.7651	1.7652	3.8152	3.1426
H8	2.1703	3.0452	3.0575	2.7197	2.8134	1.0912	2.6486		3.1426	3.8152	1.7652	1.7651
H9	2.1603	3.7631	2.4960	3.9798	1.0921	2.7700	1.7651	3.1426		1.7694	3.7623	2.5523
H10	2.1714	2.9593	2.4741	3.3075	1.0880	3.4856	1.7652	3.8152	1.7694		4.3191	3.7623
H11	2.1714	2.9593	2.4741	3.3075	3.4856	1.0880	3.8152	1.7652	3.7623	4.3191		1.7694
H12	2.1603	3.7631	2.4960	3.9798	2.7700	1.0921	3.1426	1.7651	2.5523	3.7623	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	98.060	C1	C5	H7	110.907
C1	C5	H9	110.057	C1	C5	H10	111.183
C1	C6	H8	110.907	C1	C6	H11	111.183
C1	C6	H12	110.057	S2	C1	H3	102.407
S2	C1	C5	111.871	S2	C1	C6	111.871
H3	C1	C5	108.807	H3	C1	C6	108.807
C5	C1	C6	112.514	H7	C5	H9	107.890
H7	C5	H10	108.195	H8	C6	H11	108.195
H8	C6	H12	107.890	H9	C5	H10	108.507
H11	C6	H12	108.507

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

using model chemistry: HF/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	-1.084
2	S	0.192
3	H	-0.096
4	H	0.119
5	C	0.636
6	C	0.636
7	H	-0.068
8	H	-0.068
9	H	-0.064
10	H	-0.069
11	H	-0.069
12	H	-0.064

	x	y	z	Total
	1.555	1.081	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	8.434	1.045	0.000
y	1.045	8.972	0.000
z	0.000	0.000	8.436

<r²>	126.055
(<r²>)^1/2	11.227

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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