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	hartrees
Energy at 0K	-517.227365
Energy at 298.15K	-517.235652
Nuclear repulsion energy	160.534795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3015	35.69
2	A'	2985	2962	43.87
3	A'	2967	2944	19.74
4	A'	2965	2942	11.32
5	A'	2590	2570	23.04
6	A'	1487	1476	2.28
7	A'	1471	1460	0.56
8	A'	1463	1452	2.89
9	A'	1388	1377	0.74
10	A'	1341	1331	1.93
11	A'	1239	1229	43.01
12	A'	1100	1091	4.10
13	A'	1006	998	0.17
14	A'	910	903	2.38
15	A'	813	807	2.76
16	A'	688	683	4.21
17	A'	336	333	0.72
18	A'	216	214	2.43
19	A"	3043	3019	60.13
20	A"	3028	3005	10.82
21	A"	2997	2974	2.32
22	A"	1476	1464	5.42
23	A"	1296	1286	0.01
24	A"	1216	1207	0.30
25	A"	1038	1030	2.43
26	A"	850	843	0.01
27	A"	739	733	3.71
28	A"	228	227	0.37
29	A"	180	178	16.59
30	A"	103	102	3.61

Atom	x (Å)	y (Å)	z (Å)
H1	3.112	-1.035	0.000
H2	2.680	0.443	0.890
H3	2.680	0.443	-0.890
C4	2.441	-0.162	0.000
H5	0.760	-1.231	0.885
H6	0.760	-1.231	-0.885
C7	0.961	-0.603	0.000
H8	0.161	1.223	0.894
H9	0.161	1.223	-0.894
C10	0.000	0.600	0.000
H11	-2.359	1.223	0.000
S12	-1.773	-0.005	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7793	1.7793	1.1014	2.5209	2.5209	2.1936	3.8219	3.8219	3.5157	5.9187	4.9925
H2	1.7793		1.7805	1.1026	2.5476	3.1051	2.2000	2.6369	3.1838	2.8282	5.1758	4.5630
H3	1.7793	1.7805		1.1026	3.1051	2.5476	2.2000	3.1838	2.6369	2.8282	5.1758	4.5630
C4	1.1014	1.1026	1.1026		2.1802	2.1802	1.5441	2.8135	2.8135	2.5573	4.9958	4.2170
H5	2.5209	2.5476	3.1051	2.1802		1.7699	1.1037	2.5254	3.0891	2.1711	4.0658	2.9497
H6	2.5209	3.1051	2.5476	2.1802	1.7699		1.1037	3.0891	2.5254	2.1711	4.0658	2.9497
C7	2.1936	2.2000	2.2000	1.5441	1.1037	1.1037		2.1846	2.1846	1.5403	3.7894	2.7991
H8	3.8219	2.6369	3.1838	2.8135	2.5254	3.0891	2.1846		1.7880	1.1009	2.6734	2.4585
H9	3.8219	3.1838	2.6369	2.8135	3.0891	2.5254	2.1846	1.7880		1.1009	2.6734	2.4585
C10	3.5157	2.8282	2.8282	2.5573	2.1711	2.1711	1.5403	1.1009	1.1009		2.4397	1.8734
H11	5.9187	5.1758	5.1758	4.9958	4.0658	4.0658	3.7894	2.6734	2.6734	2.4397		1.3606
S12	4.9925	4.5630	4.5630	4.2170	2.9497	2.9497	2.7991	2.4585	2.4585	1.8734	1.3606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.664	H1	C4	H3	107.664
H1	C4	C7	110.921	H2	C4	H3	107.685
H2	C4	C7	111.364	H3	C4	C7	111.364
C4	C7	H5	109.741	C4	C7	H6	109.741
C4	C7	C10	112.021	H5	C7	H6	106.606
H5	C7	C10	109.291	H6	C7	C10	109.291
C7	C10	H8	110.512	C7	C10	H9	110.512
C7	C10	S12	109.779	H8	C10	H9	108.592
H8	C10	S12	108.699	H9	C10	S12	108.699
C10	S12	H11	96.662

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

using model chemistry: BLYP/6-31G**

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	0.097
2	H	0.095
3	H	0.095
4	C	-0.288
5	H	0.101
6	H	0.101
7	C	-0.148
8	H	0.119
9	H	0.119
10	C	-0.281
11	H	0.051
12	S	-0.064

	x	y	z	Total
	1.375	1.142	0.000	1.787
CHELPG
AIM
ESP

<r²>	162.053
(<r²>)^1/2	12.730

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

using model chemistry: BLYP/6-31G**

States and conformations

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