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	hartrees
Energy at 0K	-516.389551
Energy at 298.15K	-516.398090
HF Energy	-515.800445
Nuclear repulsion energy	162.523281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3030	22.99
2	A'	3100	2947	38.40
3	A'	3092	2939	3.62
4	A'	3086	2933	22.46
5	A'	2780	2643	6.83
6	A'	1507	1432	4.27
7	A'	1493	1419	0.23
8	A'	1488	1414	2.44
9	A'	1414	1344	0.88
10	A'	1379	1310	3.15
11	A'	1267	1205	26.18
12	A'	1150	1093	3.42
13	A'	1089	1035	0.01
14	A'	947	900	1.23
15	A'	876	832	3.00
16	A'	764	726	0.92
17	A'	359	342	0.37
18	A'	226	215	1.89
19	A"	3185	3027	42.20
20	A"	3168	3011	7.87
21	A"	3144	2988	1.09
22	A"	1499	1425	7.56
23	A"	1326	1261	0.00
24	A"	1250	1188	0.56
25	A"	1072	1018	2.54
26	A"	873	829	0.00
27	A"	760	722	2.55
28	A"	257	244	0.33
29	A"	196	186	17.70
30	A"	111	106	3.46

Atom	x (Å)	y (Å)	z (Å)
H1	3.066	-1.076	0.000
H2	2.641	0.407	0.891
H3	2.641	0.407	-0.891
C4	2.402	-0.197	0.000
H5	0.715	-1.238	0.886
H6	0.715	-1.238	-0.886
C7	0.931	-0.615	0.000
H8	0.186	1.214	0.894
H9	0.186	1.214	-0.894
C10	0.000	0.596	0.000
H11	-2.305	1.246	0.000
S12	-1.740	0.023	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7810	1.7810	1.1012	2.5168	2.5168	2.1833	3.7860	3.7860	3.4917	5.8512	4.9300
H2	1.7810		1.7818	1.1024	2.5324	3.0935	2.1821	2.5844	3.1409	2.7937	5.0955	4.4876
H3	1.7810	1.7818		1.1024	3.0935	2.5324	2.1821	3.1409	2.5844	2.7937	5.0955	4.4876
C4	1.1012	1.1024	1.1024		2.1710	2.1710	1.5292	2.7750	2.7750	2.5295	4.9236	4.1484
H5	2.5168	2.5324	3.0935	2.1710		1.7715	1.1040	2.5080	3.0753	2.1583	4.0098	2.8991
H6	2.5168	3.0935	2.5324	2.1710	1.7715		1.1040	3.0753	2.5080	2.1583	4.0098	2.8991
C7	2.1833	2.1821	2.1821	1.5292	1.1040	1.1040		2.1679	2.1679	1.5277	3.7336	2.7469
H8	3.7860	2.5844	3.1409	2.7750	2.5080	3.0753	2.1679		1.7879	1.1025	2.6468	2.4347
H9	3.7860	3.1409	2.5844	2.7750	3.0753	2.5080	2.1679	1.7879		1.1025	2.6468	2.4347
C10	3.4917	2.7937	2.7937	2.5295	2.1583	2.1583	1.5277	1.1025	1.1025		2.3953	1.8323
H11	5.8512	5.0955	5.0955	4.9236	4.0098	4.0098	3.7336	2.6468	2.6468	2.3953		1.3474
S12	4.9300	4.4876	4.4876	4.1484	2.8991	2.8991	2.7469	2.4347	2.4347	1.8323	1.3474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.848	H1	C4	H3	107.848
H1	C4	C7	111.166	H2	C4	H3	107.836
H2	C4	C7	110.997	H3	C4	C7	110.997
C4	C7	H5	110.026	C4	C7	H6	110.026
C4	C7	C10	111.682	H5	C7	H6	106.709
H5	C7	C10	109.132	H6	C7	C10	109.132
C7	C10	H8	109.971	C7	C10	H9	109.971
C7	C10	S12	109.340	H8	C10	H9	108.358
H8	C10	S12	109.593	H9	C10	S12	109.593
C10	S12	H11	96.563

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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