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	hartrees
Energy at 0K	-515.770609
Energy at 298.15K	-515.779320
HF Energy	-515.770609
Nuclear repulsion energy	163.147982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2938	53.32
2	A'	3242	2913	40.99
3	A'	3213	2887	13.58
4	A'	3201	2876	33.75
5	A'	2909	2614	27.17
6	A'	1654	1487	2.64
7	A'	1641	1474	0.98
8	A'	1638	1472	4.18
9	A'	1567	1408	0.58
10	A'	1526	1371	7.52
11	A'	1413	1270	41.60
12	A'	1234	1108	5.98
13	A'	1118	1004	0.11
14	A'	1024	920	1.13
15	A'	932	837	4.57
16	A'	795	715	4.61
17	A'	380	341	0.77
18	A'	244	219	2.62
19	A"	3295	2961	49.19
20	A"	3265	2934	43.96
21	A"	3240	2911	0.40
22	A"	1644	1477	5.99
23	A"	1449	1302	0.02
24	A"	1368	1229	0.56
25	A"	1178	1058	1.75
26	A"	946	850	0.01
27	A"	808	726	2.12
28	A"	260	234	0.42
29	A"	201	181	20.35
30	A"	113	102	4.86

Atom	x (Å)	y (Å)	z (Å)
H1	2.936	-1.250	0.000
H2	2.631	0.244	0.882
H3	2.631	0.244	-0.882
C4	2.348	-0.333	0.000
H5	0.587	-1.232	0.876
H6	0.587	-1.232	-0.876
C7	0.852	-0.639	0.000
H8	0.239	1.227	0.883
H9	0.239	1.227	-0.883
C10	0.000	0.625	0.000
H11	-2.246	1.079	0.000
S12	-1.675	0.111	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7612	1.7612	1.0898	2.5074	2.5074	2.1714	3.7665	3.7665	3.4839	5.6812	4.8079
H2	1.7612		1.7635	1.0910	2.5218	3.0741	2.1730	2.5861	3.1307	2.8011	5.0259	4.3979
H3	1.7612	1.7635		1.0910	3.0741	2.5218	2.1730	3.1307	2.5861	2.8011	5.0259	4.3979
C4	1.0898	1.0910	1.0910		2.1628	2.1628	1.5263	2.7670	2.7670	2.5355	4.8054	4.0472
H5	2.5074	2.5218	3.0741	2.1628		1.7527	1.0911	2.4836	3.0435	2.1364	3.7598	2.7730
H6	2.5074	3.0741	2.5218	2.1628	1.7527		1.0911	3.0435	2.4836	2.1364	3.7598	2.7730
C7	2.1714	2.1730	2.1730	1.5263	1.0911	1.0911		2.1533	2.1533	1.5250	3.5427	2.6365
H8	3.7665	2.5861	3.1307	2.7670	2.4836	3.0435	2.1533		1.7656	1.0946	2.6411	2.3853
H9	3.7665	3.1307	2.5861	2.7670	3.0435	2.4836	2.1533	1.7656		1.0946	2.6411	2.3853
C10	3.4839	2.8011	2.8011	2.5355	2.1364	2.1364	1.5250	1.0946	1.0946		2.2911	1.7526
H11	5.6812	5.0259	5.0259	4.8054	3.7598	3.7598	3.5427	2.6411	2.6411	2.2911		1.1241
S12	4.8079	4.3979	4.3979	4.0472	2.7730	2.7730	2.6365	2.3853	2.3853	1.7526	1.1241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.719	H1	C4	H3	107.719
H1	C4	C7	111.101	H2	C4	H3	107.832
H2	C4	C7	111.153	H3	C4	C7	111.153
C4	C7	H5	110.336	C4	C7	H6	110.336
C4	C7	C10	112.395	H5	C7	H6	106.871
H5	C7	C10	108.358	H6	C7	C10	108.358
C7	C10	H8	109.476	C7	C10	H9	109.476
C7	C10	S12	106.903	H8	C10	H9	107.516
H8	C10	S12	111.726	H9	C10	S12	111.726
C10	S12	H11	103.414

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

using model chemistry: HF/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	0.171
2	H	0.162
3	H	0.162
4	C	-0.481
5	H	0.178
6	H	0.178
7	C	-0.324
8	H	0.192
9	H	0.192
10	C	-0.453
11	H	0.086
12	S	-0.064

	x	y	Total
	1.420	1.201	1.860
CHELPG	1.370	1.216	1.832
AIM	-0.345	1.834	1.866
ESP	1.468	1.234	1.918

	x	y	z
x	8.642	-0.306	-0.000
y	-0.306	6.379	-0.001
z	-0.000	-0.001	5.702

<r²>	158.086
(<r²>)^1/2	12.573

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

using model chemistry: HF/6-31G*

States and conformations

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