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	hartrees
Energy at 0K	-517.273261
Energy at 298.15K	-517.281525
Nuclear repulsion energy	160.671976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	3008	45.53
2	A'	2975	2967	50.00
3	A'	2954	2947	20.59
4	A'	2952	2945	15.84
5	A'	2523	2517	22.57
6	A'	1490	1486	6.29
7	A'	1475	1471	0.92
8	A'	1463	1459	2.76
9	A'	1389	1386	3.31
10	A'	1343	1339	3.54
11	A'	1250	1247	42.62
12	A'	1101	1098	5.24
13	A'	1003	1001	0.17
14	A'	912	910	2.11
15	A'	811	809	3.07
16	A'	685	684	4.03
17	A'	337	336	0.60
18	A'	216	216	2.28
19	A"	3026	3019	61.78
20	A"	3008	3000	22.77
21	A"	2977	2969	1.51
22	A"	1481	1477	9.14
23	A"	1306	1303	0.00
24	A"	1222	1219	1.23
25	A"	1048	1045	5.84
26	A"	856	854	0.49
27	A"	741	739	5.20
28	A"	222	221	0.24
29	A"	165	165	16.46
30	A"	99	99	4.73

Atom	x (Å)	y (Å)	z (Å)
H1	3.107	-1.039	0.000
H2	2.683	0.438	0.889
H3	2.683	0.438	-0.889
C4	2.439	-0.165	0.000
H5	0.757	-1.229	0.883
H6	0.757	-1.229	-0.883
C7	0.959	-0.601	0.000
H8	0.160	1.221	0.893
H9	0.160	1.221	-0.893
C10	0.000	0.601	0.000
H11	-2.354	1.230	0.000
S12	-1.771	-0.004	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7749	1.7749	1.0998	2.5170	2.5170	2.1917	3.8198	3.8198	3.5132	5.9131	4.9867
H2	1.7749		1.7772	1.1009	2.5467	3.1022	2.1999	2.6419	3.1863	2.8309	5.1754	4.5634
H3	1.7749	1.7772		1.1009	3.1022	2.5467	2.1999	3.1863	2.6419	2.8309	5.1754	4.5634
C4	1.0998	1.1009	1.1009		2.1775	2.1775	1.5433	2.8134	2.8134	2.5570	4.9921	4.2140
H5	2.5170	2.5467	3.1022	2.1775		1.7656	1.1019	2.5221	3.0843	2.1685	4.0624	2.9452
H6	2.5170	3.1022	2.5467	2.1775	1.7656		1.1019	3.0843	2.5221	2.1685	4.0624	2.9452
C7	2.1917	2.1999	2.1999	1.5433	1.1019	1.1019		2.1811	2.1811	1.5381	3.7853	2.7951
H8	3.8198	2.6419	3.1863	2.8134	2.5221	3.0843	2.1811		1.7852	1.0985	2.6674	2.4552
H9	3.8198	3.1863	2.6419	2.8134	3.0843	2.5221	2.1811	1.7852		1.0985	2.6674	2.4552
C10	3.5132	2.8309	2.8309	2.5570	2.1685	2.1685	1.5381	1.0985	1.0985		2.4363	1.8720
H11	5.9131	5.1754	5.1754	4.9921	4.0624	4.0624	3.7853	2.6674	2.6674	2.4363		1.3644
S12	4.9867	4.5634	4.5634	4.2140	2.9452	2.9452	2.7951	2.4552	2.4552	1.8720	1.3644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.520	H1	C4	H3	107.520
H1	C4	C7	110.926	H2	C4	H3	107.645
H2	C4	C7	111.515	H3	C4	C7	111.515
C4	C7	H5	109.683	C4	C7	H6	109.683
C4	C7	C10	112.159	H5	C7	H6	106.480
H5	C7	C10	109.336	H6	C7	C10	109.336
C7	C10	H8	110.521	C7	C10	H9	110.521
C7	C10	S12	109.713	H8	C10	H9	108.693
H8	C10	S12	108.673	H9	C10	S12	108.673
C10	S12	H11	96.401

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

using model chemistry: BLYP/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	0.205
2	H	0.197
3	H	0.197
4	C	-0.584
5	H	0.209
6	H	0.209
7	C	-0.391
8	H	0.226
9	H	0.226
10	C	-0.518
11	H	0.134
12	S	-0.109

	x	y	z	Total
	1.402	1.144	0.000	1.809
CHELPG
AIM
ESP

<r²>	162.538
(<r²>)^1/2	12.749

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

using model chemistry: BLYP/6-311G*

States and conformations

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