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	hartrees
Energy at 0K	-514.782051
Energy at 298.15K	-514.790777
HF Energy	-514.782051
Nuclear repulsion energy	169.392625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3012	14.38
2	A'	3156	2991	40.08
3	A'	3122	2959	1.05
4	A'	3080	2920	21.10
5	A'	2767	2622	13.60
6	A'	1572	1490	19.02
7	A'	1567	1486	11.67
8	A'	1480	1403	11.64
9	A'	1342	1272	9.64
10	A'	1231	1166	3.56
11	A'	1162	1101	29.70
12	A'	929	881	14.15
13	A'	900	853	1.08
14	A'	629	596	6.10
15	A'	429	407	0.60
16	A'	352	333	0.25
17	A'	265	251	0.07
18	A"	3175	3009	10.88
19	A"	3145	2980	0.00
20	A"	3077	2916	11.14
21	A"	1555	1474	7.07
22	A"	1551	1470	0.14
23	A"	1464	1387	19.55
24	A"	1370	1298	0.19
25	A"	1150	1090	2.93
26	A"	996	944	1.92
27	A"	981	930	2.08
28	A"	342	324	3.82
29	A"	262	248	18.87
30	A"	235	223	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.382	0.000
S2	0.057	-1.396	0.000
H3	-1.521	0.351	0.000
H4	1.386	-1.182	0.000
C5	0.057	1.098	1.269
C6	0.057	1.098	-1.269
H7	1.153	1.119	1.300
H8	1.153	1.119	-1.300
H9	-0.303	2.134	1.276
H10	-0.305	0.593	2.168
H11	-0.303	2.134	-1.276
H12	-0.305	0.593	-2.168

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8418	1.0960	2.3928	1.5349	1.5349	2.1735	2.1735	2.1715	2.1818	2.1715	2.1818
S2	1.8418		2.3538	1.3463	2.7983	2.7983	3.0356	3.0356	3.7709	2.9644	3.7709	2.9644
H3	1.0960	2.3538		3.2862	2.1584	2.1584	3.0707	3.0707	2.5088	2.4979	2.5088	2.4979
H4	2.3928	1.3463	3.2862		2.9282	2.9282	2.6528	2.6528	3.9340	3.2725	3.9340	3.2725
C5	1.5349	2.7983	2.1584	2.9282		2.5376	1.0963	2.7930	1.0966	1.0932	2.7714	3.4927
C6	1.5349	2.7983	2.1584	2.9282	2.5376		2.7930	1.0963	2.7714	3.4927	1.0966	1.0932
H7	2.1735	3.0356	3.0707	2.6528	1.0963	2.7930		2.6004	1.7748	1.7758	3.1286	3.7987
H8	2.1735	3.0356	3.0707	2.6528	2.7930	1.0963	2.6004		3.1286	3.7987	1.7748	1.7758
H9	2.1715	3.7709	2.5088	3.9340	1.0966	2.7714	1.7748	3.1286		1.7805	2.5529	3.7737
H10	2.1818	2.9644	2.4979	3.2725	1.0932	3.4927	1.7758	3.7987	1.7805		3.7737	4.3364
H11	2.1715	3.7709	2.5088	3.9340	2.7714	1.0966	3.1286	1.7748	2.5529	3.7737		1.7805
H12	2.1818	2.9644	2.4979	3.2725	3.4927	1.0932	3.7987	1.7758	3.7737	4.3364	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.028	C1	C5	H7	110.278
C1	C5	H9	110.098	C1	C5	H10	111.122
C1	C6	H8	110.278	C1	C6	H11	110.098
C1	C6	H12	111.122	S2	C1	H3	103.558
S2	C1	C5	111.607	S2	C1	C6	111.607
H3	C1	C5	109.110	H3	C1	C6	109.110
C5	C1	C6	111.504	H7	C5	H9	108.061
H7	C5	H10	108.403	H8	C6	H11	108.061
H8	C6	H12	108.403	H9	C5	H10	108.801
H11	C6	H12	108.801

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

using model chemistry: wB97X-D/3-21G*

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	-0.443
2	S	-0.060
3	H	0.253
4	H	0.127
5	C	-0.588
6	C	-0.588
7	H	0.207
8	H	0.207
9	H	0.213
10	H	0.229
11	H	0.213
12	H	0.229

	x	y	z	Total
	0.440	1.875	0.000	1.926
CHELPG
AIM
ESP

	x	y	z
x	6.303	-0.370	0.000
y	-0.370	7.782	0.000
z	0.000	0.000	5.932

<r²>	125.475
(<r²>)^1/2	11.202

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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