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	hartrees
Energy at 0K	-517.344200
Energy at 298.15K	-517.352617
Nuclear repulsion energy	161.904551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2997	35.87
2	A'	3059	2950	39.41
3	A'	3039	2930	11.81
4	A'	3033	2925	27.89
5	A'	2687	2591	15.69
6	A'	1514	1459	6.05
7	A'	1500	1446	1.61
8	A'	1494	1440	3.01
9	A'	1418	1367	2.69
10	A'	1380	1331	4.49
11	A'	1278	1232	37.11
12	A'	1133	1092	4.96
13	A'	1043	1006	0.03
14	A'	938	904	1.63
15	A'	848	818	4.05
16	A'	725	699	2.64
17	A'	350	338	0.64
18	A'	223	215	2.54
19	A"	3116	3005	40.88
20	A"	3100	2989	21.29
21	A"	3071	2961	1.63
22	A"	1503	1449	9.40
23	A"	1326	1279	0.04
24	A"	1246	1202	0.76
25	A"	1070	1032	2.87
26	A"	873	841	0.02
27	A"	755	728	3.30
28	A"	232	223	0.40
29	A"	186	179	17.54
30	A"	107	103	3.61

Atom	x (Å)	y (Å)	z (Å)
H1	3.080	-1.054	0.000
H2	2.660	0.419	0.885
H3	2.660	0.419	-0.885
C4	2.419	-0.181	0.000
H5	0.741	-1.230	0.880
H6	0.741	-1.230	-0.880
C7	0.946	-0.608	0.000
H8	0.170	1.211	0.888
H9	0.170	1.211	-0.888
C10	0.000	0.595	0.000
H11	-2.333	1.230	0.000
S12	-1.755	0.012	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7691	1.7691	1.0950	2.5052	2.5052	2.1799	3.7927	3.7927	3.4937	5.8753	4.9512
H2	1.7691		1.7710	1.0962	2.5304	3.0854	2.1855	2.6129	3.1582	2.8094	5.1360	4.5219
H3	1.7691	1.7710		1.0962	3.0854	2.5304	2.1855	3.1582	2.6129	2.8094	5.1360	4.5219
C4	1.0950	1.0962	1.0962		2.1663	2.1663	1.5339	2.7900	2.7900	2.5408	4.9577	4.1791
H5	2.5052	2.5304	3.0854	2.1663		1.7598	1.0970	2.5068	3.0678	2.1576	4.0343	2.9235
H6	2.5052	3.0854	2.5304	2.1663	1.7598		1.0970	3.0678	2.5068	2.1576	4.0343	2.9235
C7	2.1799	2.1855	2.1855	1.5339	1.0970	1.0970		2.1678	2.1678	1.5307	3.7593	2.7715
H8	3.7927	2.6129	3.1582	2.7900	2.5068	3.0678	2.1678		1.7768	1.0942	2.6568	2.4364
H9	3.7927	3.1582	2.6129	2.7900	3.0678	2.5068	2.1678	1.7768		1.0942	2.6568	2.4364
C10	3.4937	2.8094	2.8094	2.5408	2.1576	2.1576	1.5307	1.0942	1.0942		2.4181	1.8498
H11	5.8753	5.1360	5.1360	4.9577	4.0343	4.0343	3.7593	2.6568	2.6568	2.4181		1.3484
S12	4.9512	4.5219	4.5219	4.1791	2.9235	2.9235	2.7715	2.4364	2.4364	1.8498	1.3484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.680	H1	C4	H3	107.680
H1	C4	C7	110.926	H2	C4	H3	107.766
H2	C4	C7	111.308	H3	C4	C7	111.308
C4	C7	H5	109.733	C4	C7	H6	109.733
C4	C7	C10	112.011	H5	C7	H6	106.658
H5	C7	C10	109.279	H6	C7	C10	109.279
C7	C10	H8	110.243	C7	C10	H9	110.243
C7	C10	S12	109.784	H8	C10	H9	108.565
H8	C10	S12	108.986	H9	C10	S12	108.986
C10	S12	H11	96.991

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.153	0.099
2	H	0.147	0.109
3	H	0.147	0.109
4	C	-0.563	-0.432
5	H	0.156	0.028
6	H	0.156	0.028
7	C	-0.088	0.227
8	H	0.174	0.118
9	H	0.174	0.118
10	C	-0.456	-0.239
11	H	0.059	0.206
12	S	-0.060	-0.369

	x	y	z	Total
	1.389	1.165	0.000	1.812
CHELPG
AIM
ESP	1.439	1.199	0.000	1.873

	x	y	z
x	10.294	-0.145	0.000
y	-0.145	7.468	0.000
z	0.000	0.000	7.271

<r²>	160.076
(<r²>)^1/2	12.652

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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