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	hartrees
Energy at 0K	-517.333811
Energy at 298.15K	-517.342014
Nuclear repulsion energy	163.294903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3001	31.77
2	A'	3068	2946	40.54
3	A'	3050	2928	9.62
4	A'	3044	2923	22.31
5	A'	2718	2610	6.41
6	A'	1504	1444	6.43
7	A'	1490	1430	0.97
8	A'	1482	1423	2.80
9	A'	1405	1349	2.65
10	A'	1372	1317	5.57
11	A'	1268	1217	33.78
12	A'	1136	1091	5.22
13	A'	1064	1021	0.08
14	A'	934	897	2.55
15	A'	847	813	3.24
16	A'	740	710	2.30
17	A'	348	334	0.51
18	A'	211	202	2.12
19	A"	3129	3004	48.39
20	A"	3115	2991	13.09
21	A"	3083	2960	0.99
22	A"	1492	1432	9.41
23	A"	1322	1269	0.00
24	A"	1240	1191	1.01
25	A"	1068	1026	5.54
26	A"	867	832	0.23
27	A"	751	721	5.00
28	A"	226	217	0.05
29	A"	121	116	2.66
30	A"	52	50	20.86

Atom	x (Å)	y (Å)	z (Å)
H1	3.051	-1.062	0.000
H2	2.636	0.406	0.882
H3	2.636	0.406	-0.882
C4	2.395	-0.191	0.000
H5	0.719	-1.225	0.877
H6	0.719	-1.225	-0.877
C7	0.930	-0.607	0.000
H8	0.174	1.205	0.887
H9	0.174	1.205	-0.887
C10	0.000	0.595	0.000
H11	-2.308	1.232	0.000
S12	-1.734	0.017	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7627	1.7627	1.0909	2.4964	2.4964	2.1686	3.7686	3.7686	3.4717	5.8291	4.9053
H2	1.7627		1.7643	1.0923	2.5176	3.0711	2.1714	2.5884	3.1351	2.7863	5.0897	4.4758
H3	1.7627	1.7643		1.0923	3.0711	2.5176	2.1714	3.1351	2.5884	2.7863	5.0897	4.4758
C4	1.0909	1.0923	1.0923		2.1556	2.1556	1.5222	2.7687	2.7687	2.5202	4.9131	4.1343
H5	2.4964	2.5176	3.0711	2.1556		1.7534	1.0933	2.4907	3.0517	2.1441	3.9959	2.8862
H6	2.4964	3.0711	2.5176	2.1556	1.7534		1.0933	3.0517	2.4907	2.1441	3.9959	2.8862
C7	2.1686	2.1714	2.1714	1.5222	1.0933	1.0933		2.1547	2.1547	1.5198	3.7241	2.7370
H8	3.7686	2.5884	3.1351	2.7687	2.4907	3.0517	2.1547		1.7735	1.0906	2.6359	2.4168
H9	3.7686	3.1351	2.5884	2.7687	3.0517	2.4907	2.1547	1.7735		1.0906	2.6359	2.4168
C10	3.4717	2.7863	2.7863	2.5202	2.1441	2.1441	1.5198	1.0906	1.0906		2.3943	1.8281
H11	5.8291	5.0897	5.0897	4.9131	3.9959	3.9959	3.7241	2.6359	2.6359	2.3943		1.3435
S12	4.9053	4.4758	4.4758	4.1343	2.8862	2.8862	2.7370	2.4168	2.4168	1.8281	1.3435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.687	H1	C4	H3	107.687
H1	C4	C7	111.095	H2	C4	H3	107.721
H2	C4	C7	111.238	H3	C4	C7	111.238
C4	C7	H5	109.921	C4	C7	H6	109.921
C4	C7	C10	111.879	H5	C7	H6	106.614
H5	C7	C10	109.180	H6	C7	C10	109.180
C7	C10	H8	110.175	C7	C10	H9	110.175
C7	C10	S12	109.327	H8	C10	H9	108.795
H8	C10	S12	109.173	H9	C10	S12	109.173
C10	S12	H11	96.848

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	H	0.131
2	H	0.123
3	H	0.123
4	C	-0.337
5	H	0.150
6	H	0.150
7	C	-0.296
8	H	0.168
9	H	0.168
10	C	-0.406
11	H	0.077
12	S	-0.049

	x	y	z	Total
	1.364	1.138	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	10.026	-0.240	0.000
y	-0.240	7.258	0.000
z	0.000	0.000	6.125

<r²>	157.062
(<r²>)^1/2	12.532

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

using model chemistry: B1B95/6-311G**

States and conformations

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