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	hartrees
Energy at 0K	-517.179264
Energy at 298.15K	-517.187616
Nuclear repulsion energy	160.596548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3008	34.15
2	A'	3093	2962	29.08
3	A'	3061	2932	11.51
4	A'	3050	2921	28.65
5	A'	2530	2423	54.91
6	A'	1551	1485	9.35
7	A'	1539	1474	3.17
8	A'	1523	1459	3.12
9	A'	1457	1395	7.77
10	A'	1400	1341	3.72
11	A'	1303	1248	31.67
12	A'	1158	1109	8.01
13	A'	1072	1027	0.74
14	A'	949	909	4.63
15	A'	827	792	6.51
16	A'	707	677	4.98
17	A'	351	336	1.30
18	A'	222	213	4.01
19	A"	3164	3030	34.04
20	A"	3134	3002	31.65
21	A"	3101	2970	1.15
22	A"	1542	1477	10.85
23	A"	1349	1292	0.00
24	A"	1274	1220	0.11
25	A"	1091	1045	2.80
26	A"	895	857	0.01
27	A"	776	743	6.74
28	A"	234	224	0.04
29	A"	139	133	19.51
30	A"	99	95	13.35

Atom	x (Å)	y (Å)	z (Å)
H1	3.132	-0.922	0.000
H2	2.653	0.534	0.886
H3	2.653	0.534	-0.886
C4	2.437	-0.075	0.000
H5	0.801	-1.191	0.881
H6	0.801	-1.191	-0.881
C7	0.983	-0.562	0.000
H8	0.128	1.225	0.892
H9	0.128	1.225	-0.892
C10	0.000	0.605	0.000
H11	-2.420	1.144	0.000
S12	-1.775	-0.073	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7707	1.7707	1.0955	2.5066	2.5066	2.1790	3.7986	3.7986	3.4846	5.9244	4.9799
H2	1.7707		1.7727	1.0967	2.5307	3.0865	2.1848	2.6173	3.1643	2.7977	5.1858	4.5558
H3	1.7707	1.7727		1.0967	3.0865	2.5307	2.1848	3.1643	2.6173	2.7977	5.1858	4.5558
C4	1.0955	1.0967	1.0967		2.1678	2.1678	1.5336	2.7961	2.7961	2.5306	5.0084	4.2122
H5	2.5066	2.5307	3.0865	2.1678		1.7613	1.0975	2.5080	3.0711	2.1547	4.0746	2.9427
H6	2.5066	3.0865	2.5307	2.1678	1.7613		1.0975	3.0711	2.5080	2.1547	4.0746	2.9427
C7	2.1790	2.1848	2.1848	1.5336	1.0975	1.0975		2.1725	2.1725	1.5259	3.8069	2.8009
H8	3.7986	2.6173	3.1643	2.7961	2.5080	3.0711	2.1725		1.7838	1.0937	2.7014	2.4701
H9	3.7986	3.1643	2.6173	2.7961	3.0711	2.5080	2.1725	1.7838		1.0937	2.7014	2.4701
C10	3.4846	2.7977	2.7977	2.5306	2.1547	2.1547	1.5259	1.0937	1.0937		2.4796	1.8998
H11	5.9244	5.1858	5.1858	5.0084	4.0746	4.0746	3.8069	2.7014	2.7014	2.4796		1.3771
S12	4.9799	4.5558	4.5558	4.2122	2.9427	2.9427	2.8009	2.4701	2.4701	1.8998	1.3771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.752	H1	C4	H3	107.752
H1	C4	C7	110.850	H2	C4	H3	107.845
H2	C4	C7	111.241	H3	C4	C7	111.241
C4	C7	H5	109.845	C4	C7	H6	109.845
C4	C7	C10	111.605	H5	C7	H6	106.718
H5	C7	C10	109.351	H6	C7	C10	109.351
C7	C10	H8	110.975	C7	C10	H9	110.975
C7	C10	S12	109.208	H8	C10	H9	109.267
H8	C10	S12	108.165	H9	C10	S12	108.165
C10	S12	H11	97.053

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

using model chemistry: B3PW91/6-31G

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	0.169
2	H	0.161
3	H	0.161
4	C	-0.479
5	H	0.180
6	H	0.180
7	C	-0.297
8	H	0.197
9	H	0.197
10	C	-0.531
11	H	0.055
12	S	0.005

	x	y	z	Total
	1.526	1.524	0.000	2.157
CHELPG
AIM
ESP

<r²>	161.838
(<r²>)^1/2	12.722

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

using model chemistry: B3PW91/6-31G

States and conformations

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