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	hartrees
Energy at 0K	-517.288361
Energy at 298.15K	-517.296980
HF Energy	-517.288361
Nuclear repulsion energy	169.582475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3015	21.42
2	A'	3135	2986	65.23
3	A'	3096	2949	3.38
4	A'	3058	2913	35.63
5	A'	2768	2637	10.68
6	A'	1512	1440	14.14
7	A'	1506	1434	9.26
8	A'	1433	1365	6.76
9	A'	1312	1250	14.11
10	A'	1200	1143	2.90
11	A'	1123	1070	25.94
12	A'	914	871	2.77
13	A'	892	849	10.07
14	A'	631	602	6.84
15	A'	422	402	0.74
16	A'	345	329	0.30
17	A'	253	241	0.05
18	A"	3162	3013	15.58
19	A"	3127	2979	0.05
20	A"	3054	2909	21.48
21	A"	1493	1422	5.32
22	A"	1490	1419	0.07
23	A"	1416	1349	11.44
24	A"	1337	1274	0.42
25	A"	1147	1093	0.97
26	A"	964	918	0.00
27	A"	943	898	1.81
28	A"	336	320	4.18
29	A"	240	229	18.56
30	A"	217	207	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.412	0.385	0.000
S2	0.055	-1.396	0.000
H3	-1.507	0.346	0.000
H4	1.386	-1.203	0.000
C5	0.055	1.098	1.268
C6	0.055	1.098	-1.268
H7	1.149	1.126	1.316
H8	1.149	1.126	-1.316
H9	-0.306	2.133	1.275
H10	-0.312	0.597	2.167
H11	-0.306	2.133	-1.275
H12	-0.312	0.597	-2.167

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8409	1.0956	2.3990	1.5282	1.5282	2.1725	2.1725	2.1668	2.1796	2.1668	2.1796
S2	1.8409		2.3395	1.3456	2.7980	2.7980	3.0480	3.0480	3.7698	2.9667	3.7698	2.9667
H3	1.0956	2.3395		3.2819	2.1479	2.1479	3.0654	3.0654	2.5028	2.4873	2.5028	2.4873
H4	2.3990	1.3456	3.2819		2.9455	2.9455	2.6855	2.6855	3.9521	3.2892	3.9521	3.2892
C5	1.5282	2.7980	2.1479	2.9455		2.5364	1.0959	2.8067	1.0960	1.0924	2.7697	3.4908
C6	1.5282	2.7980	2.1479	2.9455	2.5364		2.8067	1.0959	2.7697	3.4908	1.0960	1.0924
H7	2.1725	3.0480	3.0654	2.6855	1.0959	2.8067		2.6323	1.7701	1.7716	3.1382	3.8140
H8	2.1725	3.0480	3.0654	2.6855	2.8067	1.0959	2.6323		3.1382	3.8140	1.7701	1.7716
H9	2.1668	3.7698	2.5028	3.9521	1.0960	2.7697	1.7701	3.1382		1.7762	2.5509	3.7696
H10	2.1796	2.9667	2.4873	3.2892	1.0924	3.4908	1.7716	3.8140	1.7762		3.7696	4.3338
H11	2.1668	3.7698	2.5028	3.9521	2.7697	1.0960	3.1382	1.7701	2.5509	3.7696		1.7762
H12	2.1796	2.9667	2.4873	3.2892	3.4908	1.0924	3.8140	1.7716	3.7696	4.3338	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.443	C1	C5	H7	110.690
C1	C5	H9	110.230	C1	C5	H10	111.465
C1	C6	H8	110.690	C1	C6	H11	110.230
C1	C6	H12	111.465	S2	C1	H3	102.664
S2	C1	C5	111.968	S2	C1	C6	111.968
H3	C1	C5	108.777	H3	C1	C6	108.777
C5	C1	C6	112.171	H7	C5	H9	107.720
H7	C5	H10	108.113	H8	C6	H11	107.720
H8	C6	H12	108.113	H9	C5	H10	108.505
H11	C6	H12	108.505

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

using model chemistry: wB97X-D/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	-0.014
2	S	-0.068
3	H	0.187
4	H	0.054
5	C	-0.573
6	C	-0.573
7	H	0.160
8	H	0.160
9	H	0.156
10	H	0.177
11	H	0.156
12	H	0.177

	x	y	z	Total
	0.354	1.853	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	7.382	-0.305	0.000
y	-0.305	9.311	0.000
z	0.000	0.000	8.010

<r²>	125.728
(<r²>)^1/2	11.213

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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