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	hartrees
Energy at 0K	-516.997850
Energy at 298.15K	-517.006469
HF Energy	-516.826413
Nuclear repulsion energy	169.443386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3014	21.22
2	A'	3146	2986	60.61
3	A'	3097	2940	5.00
4	A'	3076	2920	30.60
5	A'	2718	2580	19.83
6	A'	1554	1475	6.72
7	A'	1548	1469	9.31
8	A'	1467	1392	3.26
9	A'	1343	1275	14.96
10	A'	1223	1161	2.36
11	A'	1143	1085	25.76
12	A'	918	872	2.35
13	A'	887	842	9.46
14	A'	629	597	6.36
15	A'	416	394	0.64
16	A'	344	326	0.27
17	A'	275	261	0.10
18	A"	3173	3012	15.26
19	A"	3138	2979	0.01
20	A"	3072	2916	15.36
21	A"	1537	1459	3.43
22	A"	1534	1456	0.05
23	A"	1449	1375	5.10
24	A"	1371	1301	1.11
25	A"	1162	1103	1.11
26	A"	980	930	0.01
27	A"	958	909	1.54
28	A"	333	316	3.44
29	A"	251	239	0.00
30	A"	208	198	19.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.454	0.346	0.000
S2	0.069	-1.309	0.000
H3	-1.494	0.359	0.000
H4	1.181	-1.267	0.000
C5	0.069	1.044	1.241
C6	0.069	1.044	-1.241
H7	1.115	1.020	1.239
H8	1.115	1.020	-1.239
H9	-0.261	2.045	1.251
H10	-0.297	0.557	2.106
H11	-0.297	0.557	-2.106
H12	-0.261	2.045	-1.251

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.7362	1.0395	2.2972	1.5166	1.5166	2.1099	2.1099	2.1181	2.1224	2.1224	2.1181
S2	1.7362		2.2858	1.1128	2.6605	2.6605	2.8384	2.8384	3.5947	2.8372	2.8372	3.5947
H3	1.0395	2.2858		3.1302	2.1095	2.1095	2.9625	2.9625	2.4340	2.4305	2.4305	2.4340
H4	2.2972	1.1128	3.1302		2.8494	2.8494	2.6026	2.6026	3.8226	3.1535	3.1535	3.8226
C5	1.5166	2.6605	2.1095	2.8494		2.4813	1.0462	2.6914	1.0534	1.0586	3.4018	2.7050
C6	1.5166	2.6605	2.1095	2.8494	2.4813		2.6914	1.0462	2.7050	3.4018	1.0586	1.0534
H7	2.1099	2.8384	2.9625	2.6026	1.0462	2.6914		2.4782	1.7153	1.7202	3.6603	3.0235
H8	2.1099	2.8384	2.9625	2.6026	2.6914	1.0462	2.4782		3.0235	3.6603	1.7202	1.7153
H9	2.1181	3.5947	2.4340	3.8226	1.0534	2.7050	1.7153	3.0235		1.7168	3.6722	2.5017
H10	2.1224	2.8372	2.4305	3.1535	1.0586	3.4018	1.7202	3.6603	1.7168		4.2121	3.6722
H11	2.1224	2.8372	2.4305	3.1535	3.4018	1.0586	3.6603	1.7202	3.6722	4.2121		1.7168
H12	2.1181	3.5947	2.4340	3.8226	2.7050	1.0534	3.0235	1.7153	2.5017	3.6722	1.7168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	105.377	C1	C5	H7	109.461
C1	C5	H9	109.690	C1	C5	H10	109.728
C1	C6	H8	109.461	C1	C6	H11	109.728
C1	C6	H12	109.690	S2	C1	H3	108.249
S2	C1	C5	109.567	S2	C1	C6	109.567
H3	C1	C5	109.827	H3	C1	C6	109.827
C5	C1	C6	109.779	H7	C5	H9	109.560
H7	C5	H10	109.627	H8	C6	H11	109.627
H8	C6	H12	109.560	H9	C5	H10	108.760
H11	C6	H12	108.760

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

using model chemistry: B2PLYP/6-31G*

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	-0.269
2	S	-0.077
3	H	0.184
4	H	0.087
5	C	-0.446
6	C	-0.446
7	H	0.153
8	H	0.153
9	H	0.156
10	H	0.175
11	H	0.175
12	H	0.156

	x	y	z
x	6.538	-0.368	0.000
y	-0.368	8.259	0.000
z	0.000	0.000	6.446

<r²>	125.830
(<r²>)^1/2	11.217

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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