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	hartrees
Energy at 0K	-516.536135
Energy at 298.15K	-516.544664
HF Energy	-515.813158
Nuclear repulsion energy	163.364338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3003	26.80
2	A'	3100	2936	40.93
3	A'	3088	2925	3.40
4	A'	3079	2916	21.13
5	A'	2682	2540	11.95
6	A'	1548	1466	8.61
7	A'	1533	1452	1.18
8	A'	1524	1443	3.33
9	A'	1451	1375	5.63
10	A'	1414	1339	10.12
11	A'	1320	1250	26.89
12	A'	1165	1103	6.37
13	A'	1091	1034	0.09
14	A'	960	909	1.65
15	A'	884	837	3.52
16	A'	774	733	0.86
17	A'	366	347	0.32
18	A'	232	220	2.27
19	A"	3172	3005	52.58
20	A"	3161	2993	0.01
21	A"	3135	2969	0.62
22	A"	1541	1459	11.42
23	A"	1360	1288	0.01
24	A"	1284	1216	1.36
25	A"	1111	1053	6.24
26	A"	897	850	0.27
27	A"	769	729	5.07
28	A"	253	240	0.11
29	A"	167	159	20.10
30	A"	109	103	7.84

Atom	x (Å)	y (Å)	z (Å)
H1	3.043	-1.085	0.000
H2	2.635	0.387	0.884
H3	2.635	0.387	-0.884
C4	2.392	-0.208	0.000
H5	0.707	-1.232	0.879
H6	0.707	-1.232	-0.879
C7	0.922	-0.616	0.000
H8	0.189	1.204	0.888
H9	0.189	1.204	-0.888
C10	0.000	0.596	0.000
H11	-2.296	1.250	0.000
S12	-1.731	0.031	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7652	1.7652	1.0923	2.4999	2.4999	2.1723	3.7646	3.7646	3.4766	5.8277	4.9026
H2	1.7652		1.7676	1.0930	2.5178	3.0737	2.1735	2.5788	3.1289	2.7874	5.0839	4.4691
H3	1.7652	1.7676		1.0930	3.0737	2.5178	2.1735	3.1289	2.5788	2.7874	5.0839	4.4691
C4	1.0923	1.0930	1.0930		2.1587	2.1587	1.5259	2.7632	2.7632	2.5237	4.9100	4.1301
H5	2.4999	2.5178	3.0737	2.1587		1.7584	1.0946	2.4900	3.0534	2.1481	3.9945	2.8830
H6	2.4999	3.0737	2.5178	2.1587	1.7584		1.0946	3.0534	2.4900	2.1481	3.9945	2.8830
C7	2.1723	2.1735	2.1735	1.5259	1.0946	1.0946		2.1534	2.1534	1.5229	3.7202	2.7305
H8	3.7646	2.5788	3.1289	2.7632	2.4900	3.0534	2.1534		1.7762	1.0925	2.6396	2.4190
H9	3.7646	3.1289	2.5788	2.7632	3.0534	2.4900	2.1534	1.7762		1.0925	2.6396	2.4190
C10	3.4766	2.7874	2.7874	2.5237	2.1481	2.1481	1.5229	1.0925	1.0925		2.3876	1.8210
H11	5.8277	5.0839	5.0839	4.9100	3.9945	3.9945	3.7202	2.6396	2.6396	2.3876		1.3444
S12	4.9026	4.4691	4.4691	4.1301	2.8830	2.8830	2.7305	2.4190	2.4190	1.8210	1.3444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.756	H1	C4	H3	107.756
H1	C4	C7	111.054	H2	C4	H3	107.915
H2	C4	C7	111.102	H3	C4	C7	111.102
C4	C7	H5	109.835	C4	C7	H6	109.835
C4	C7	C10	111.741	H5	C7	H6	106.881
H5	C7	C10	109.212	H6	C7	C10	109.212
C7	C10	H8	109.746	C7	C10	H9	109.746
C7	C10	S12	109.163	H8	C10	H9	108.755
H8	C10	S12	109.710	H9	C10	S12	109.710
C10	S12	H11	96.769

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: MP2=FULL/6-311G*

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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All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)