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	hartrees
Energy at 0K	-517.417554
Energy at 298.15K	-517.425807
HF Energy	-517.417554
Nuclear repulsion energy	162.687677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2994	36.71
2	A'	3044	2947	40.54
3	A'	3025	2929	10.51
4	A'	3022	2926	22.59
5	A'	2681	2596	6.20
6	A'	1518	1470	4.49
7	A'	1503	1456	0.38
8	A'	1494	1446	2.79
9	A'	1416	1371	1.57
10	A'	1369	1325	0.89
11	A'	1260	1220	28.99
12	A'	1128	1093	3.37
13	A'	1039	1006	0.03
14	A'	925	895	1.89
15	A'	831	805	2.37
16	A'	724	701	2.64
17	A'	340	330	0.49
18	A'	207	200	2.00
19	A"	3099	3001	50.86
20	A"	3083	2986	14.56
21	A"	3053	2956	1.14
22	A"	1508	1460	6.75
23	A"	1325	1283	0.04
24	A"	1245	1205	0.53
25	A"	1057	1024	2.18
26	A"	861	834	0.00
27	A"	743	719	2.85
28	A"	225	217	0.09
29	A"	130	126	6.54
30	A"	87	84	10.53

Atom	x (Å)	y (Å)	z (Å)
H1	3.059	-1.063	0.000
H2	2.643	0.408	0.883
H3	2.643	0.408	-0.883
C4	2.404	-0.189	0.000
H5	0.724	-1.230	0.878
H6	0.724	-1.230	-0.878
C7	0.934	-0.612	0.000
H8	0.173	1.207	0.887
H9	0.173	1.207	-0.887
C10	0.000	0.596	0.000
H11	-2.314	1.234	0.000
S12	-1.741	0.018	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7659	1.7659	1.0919	2.4996	2.4996	2.1724	3.7774	3.7774	3.4797	5.8435	4.9197
H2	1.7659		1.7670	1.0929	2.5226	3.0768	2.1781	2.5960	3.1423	2.7930	5.1026	4.4888
H3	1.7659	1.7670		1.0929	3.0768	2.5226	2.1781	3.1423	2.5960	2.7930	5.1026	4.4888
C4	1.0919	1.0929	1.0929		2.1623	2.1623	1.5303	2.7775	2.7775	2.5291	4.9284	4.1500
H5	2.4996	2.5226	3.0768	2.1623		1.7563	1.0935	2.4985	3.0591	2.1514	4.0094	2.8990
H6	2.4996	3.0768	2.5226	2.1623	1.7563		1.0935	3.0591	2.4985	2.1514	4.0094	2.8990
C7	2.1724	2.1781	2.1781	1.5303	1.0935	1.0935		2.1625	2.1625	1.5270	3.7361	2.7476
H8	3.7774	2.5960	3.1423	2.7775	2.4985	3.0591	2.1625		1.7740	1.0910	2.6407	2.4213
H9	3.7774	3.1423	2.5960	2.7775	3.0591	2.4985	2.1625	1.7740		1.0910	2.6407	2.4213
C10	3.4797	2.7930	2.7930	2.5291	2.1514	2.1514	1.5270	1.0910	1.0910		2.4007	1.8341
H11	5.8435	5.1026	5.1026	4.9284	4.0094	4.0094	3.7361	2.6407	2.6407	2.4007		1.3447
S12	4.9197	4.4888	4.4888	4.1500	2.8990	2.8990	2.7476	2.4213	2.4213	1.8341	1.3447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.849	H1	C4	H3	107.849
H1	C4	C7	110.776	H2	C4	H3	107.875
H2	C4	C7	111.173	H3	C4	C7	111.173
C4	C7	H5	109.876	C4	C7	H6	109.876
C4	C7	C10	111.631	H5	C7	H6	106.840
H5	C7	C10	109.248	H6	C7	C10	109.248
C7	C10	H8	110.271	C7	C10	H9	110.271
C7	C10	S12	109.323	H8	C10	H9	108.778
H8	C10	S12	109.086	H9	C10	S12	109.086
C10	S12	H11	96.880

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

using model chemistry: TPSSh/cc-pVTZ

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	0.080
2	H	0.071
3	H	0.071
4	C	-0.229
5	H	0.078
6	H	0.078
7	C	-0.109
8	H	0.084
9	H	0.084
10	C	-0.104
11	H	0.072
12	S	-0.176

	x	y	z	Total
	1.358	0.998	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	10.767	-0.284	0.000
y	-0.284	7.729	0.000
z	0.000	0.000	6.726

<r²>	158.060
(<r²>)^1/2	12.572

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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