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	hartrees
Energy at 0K	-517.339317
Energy at 298.15K	-517.347900
Nuclear repulsion energy	169.589677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3029	20.12
2	A'	3129	2999	55.59
3	A'	3081	2952	4.12
4	A'	3052	2925	34.44
5	A'	2694	2582	3.40
6	A'	1482	1420	6.96
7	A'	1474	1413	12.05
8	A'	1402	1343	4.65
9	A'	1291	1237	15.62
10	A'	1186	1137	4.74
11	A'	1100	1054	20.68
12	A'	914	876	1.74
13	A'	858	823	6.56
14	A'	625	599	5.37
15	A'	410	393	0.32
16	A'	337	323	0.18
17	A'	265	254	0.03
18	A"	3158	3026	13.59
19	A"	3122	2992	0.00
20	A"	3047	2920	17.27
21	A"	1462	1401	3.40
22	A"	1459	1399	0.07
23	A"	1386	1328	10.89
24	A"	1324	1269	0.30
25	A"	1152	1104	0.79
26	A"	954	914	0.04
27	A"	924	886	1.22
28	A"	327	314	2.23
29	A"	235	225	0.35
30	A"	219	210	13.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.410	0.390	0.000
S2	0.054	-1.393	0.000
H3	-1.508	0.340	0.000
H4	1.396	-1.204	0.000
C5	0.054	1.094	1.267
C6	0.054	1.094	-1.267
H7	1.151	1.125	1.315
H8	1.151	1.125	-1.315
H9	-0.312	2.131	1.283
H10	-0.312	0.582	2.163
H11	-0.312	0.582	-2.163
H12	-0.312	2.131	-1.283

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8420	1.0992	2.4088	1.5218	1.5218	2.1692	2.1692	2.1642	2.1738	2.1738	2.1642
S2	1.8420		2.3329	1.3554	2.7908	2.7908	3.0449	3.0449	3.7671	2.9515	2.9515	3.7671
H3	1.0992	2.3329		3.2891	2.1477	2.1477	3.0682	3.0682	2.5060	2.4835	2.4835	2.5060
H4	2.4088	1.3554	3.2891		2.9475	2.9475	2.6860	2.6860	3.9599	3.2842	3.2842	3.9599
C5	1.5218	2.7908	2.1477	2.9475		2.5339	1.0982	2.8058	1.0992	1.0951	3.4873	2.7763
C6	1.5218	2.7908	2.1477	2.9475	2.5339		2.8058	1.0982	2.7763	3.4873	1.0951	1.0992
H7	2.1692	3.0449	3.0682	2.6860	1.0982	2.8058		2.6308	1.7751	1.7755	3.8123	3.1463
H8	2.1692	3.0449	3.0682	2.6860	2.8058	1.0982	2.6308		3.1463	3.8123	1.7755	1.7751
H9	2.1642	3.7671	2.5060	3.9599	1.0992	2.7763	1.7751	3.1463		1.7814	3.7776	2.5651
H10	2.1738	2.9515	2.4835	3.2842	1.0951	3.4873	1.7755	3.8123	1.7814		4.3261	3.7776
H11	2.1738	2.9515	2.4835	3.2842	3.4873	1.0951	3.8123	1.7755	3.7776	4.3261		1.7814
H12	2.1642	3.7671	2.5060	3.9599	2.7763	1.0992	3.1463	1.7751	2.5651	3.7776	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.584	C1	C5	H7	110.739
C1	C5	H9	110.280	C1	C5	H10	111.295
C1	C6	H8	110.739	C1	C6	H11	111.295
C1	C6	H12	110.280	S2	C1	H3	101.989
S2	C1	C5	111.776	S2	C1	C6	111.776
H3	C1	C5	108.988	H3	C1	C6	108.988
C5	C1	C6	112.721	H7	C5	H9	107.766
H7	C5	H10	108.099	H8	C6	H11	108.099
H8	C6	H12	107.766	H9	C5	H10	108.552
H11	C6	H12	108.552

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

using model chemistry: mPW1PW91/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	-0.709
2	S	0.074
3	H	-0.253
4	H	0.151
5	C	0.735
6	C	0.735
7	H	-0.124
8	H	-0.124
9	H	-0.116
10	H	-0.126
11	H	-0.126
12	H	-0.116

	x	y	z	Total
	0.240	1.770	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	8.058	-0.300	0.000
y	-0.300	10.295	0.000
z	0.000	0.000	9.036

<r²>	125.592
(<r²>)^1/2	11.207

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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