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	hartrees
Energy at 0K	-31.828578
Energy at 298.15K	-31.836915
Nuclear repulsion energy	71.119994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3020	42.95
2	A'	3093	2961	53.98
3	A'	3085	2953	4.96
4	A'	3070	2939	30.41
5	A'	2673	2559	27.78
6	A'	1500	1436	7.42
7	A'	1486	1422	0.60
8	A'	1477	1414	3.69
9	A'	1407	1346	2.02
10	A'	1365	1307	7.93
11	A'	1252	1199	28.17
12	A'	1134	1086	6.65
13	A'	1066	1020	0.15
14	A'	930	890	3.92
15	A'	862	825	3.11
16	A'	745	713	1.61
17	A'	342	327	0.40
18	A'	210	201	2.08
19	A"	3163	3028	95.02
20	A"	3150	3015	5.05
21	A"	3126	2992	0.15
22	A"	1491	1427	10.33
23	A"	1308	1252	0.00
24	A"	1221	1169	0.44
25	A"	1048	1003	5.00
26	A"	850	814	0.16
27	A"	734	702	7.35
28	A"	226	217	1.36
29	A"	188	180	21.75
30	A"	102	98	3.93

Atom	x (Å)	y (Å)	z (Å)
H1	3.081	-1.068	0.000
H2	2.653	0.414	0.891
H3	2.653	0.414	-0.891
C4	2.414	-0.191	0.000
H5	0.723	-1.241	0.886
H6	0.723	-1.241	-0.886
C7	0.935	-0.620	0.000
H8	0.181	1.218	0.894
H9	0.181	1.218	-0.894
C10	0.000	0.602	0.000
H11	-2.327	1.249	0.000
S12	-1.748	0.018	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7812	1.7812	1.1015	2.5245	2.5245	2.1923	3.7992	3.7992	3.5044	5.8835	4.9491
H2	1.7812		1.7819	1.1029	2.5422	3.1017	2.1943	2.5994	3.1534	2.8050	5.1278	4.5074
H3	1.7812	1.7819		1.1029	3.1017	2.5422	2.1943	3.1534	2.5994	2.8050	5.1278	4.5074
C4	1.1015	1.1029	1.1029		2.1791	2.1791	1.5408	2.7880	2.7880	2.5415	4.9556	4.1674
H5	2.5245	2.5422	3.1017	2.1791		1.7720	1.1025	2.5183	3.0840	2.1694	4.0363	2.9113
H6	2.5245	3.1017	2.5422	2.1791	1.7720		1.1025	3.0840	2.5183	2.1694	4.0363	2.9113
C7	2.1923	2.1943	2.1943	1.5408	1.1025	1.1025		2.1786	2.1786	1.5387	3.7595	2.7572
H8	3.7992	2.5994	3.1534	2.7880	2.5183	3.0840	2.1786		1.7886	1.1009	2.6633	2.4414
H9	3.7992	3.1534	2.5994	2.7880	3.0840	2.5183	2.1786	1.7886		1.1009	2.6633	2.4414
C10	3.5044	2.8050	2.8050	2.5415	2.1694	2.1694	1.5387	1.1009	1.1009		2.4155	1.8427
H11	5.8835	5.1278	5.1278	4.9556	4.0363	4.0363	3.7595	2.6633	2.6633	2.4155		1.3606
S12	4.9491	4.5074	4.5074	4.1674	2.9113	2.9113	2.7572	2.4414	2.4414	1.8427	1.3606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.806	H1	C4	H3	107.806
H1	C4	C7	111.046	H2	C4	H3	107.778
H2	C4	C7	111.123	H3	C4	C7	111.123
C4	C7	H5	109.946	C4	C7	H6	109.946
C4	C7	C10	111.235	H5	C7	H6	106.957
H5	C7	C10	109.328	H6	C7	C10	109.328
C7	C10	H8	110.144	C7	C10	H9	110.144
C7	C10	S12	108.922	H8	C10	H9	108.655
H8	C10	S12	109.481	H9	C10	S12	109.481
C10	S12	H11	96.728

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

using model chemistry: B1B95/CEP-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	H	0.178
2	H	0.130
3	H	0.130
4	C	-0.428
5	H	0.140
6	H	0.140
7	C	-0.187
8	H	0.164
9	H	0.164
10	C	-0.372
11	H	0.118
12	S	-0.176

	x	y	z	Total
	1.320	1.195	0.000	1.780
CHELPG
AIM
ESP

	x	y	z
x	9.526	-0.089	0.000
y	-0.089	6.459	0.000
z	0.000	0.000	5.147

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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