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	hartrees
Energy at 0K	-517.335023
Energy at 298.15K	-517.343288
HF Energy	-517.335023
Nuclear repulsion energy	162.289818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3001	36.71
2	A'	2997	2951	44.12
3	A'	2978	2932	13.44
4	A'	2975	2929	22.83
5	A'	2632	2591	5.53
6	A'	1479	1456	5.24
7	A'	1464	1442	0.50
8	A'	1456	1433	2.65
9	A'	1382	1361	1.79
10	A'	1342	1322	0.85
11	A'	1239	1220	27.90
12	A'	1107	1090	2.88
13	A'	1019	1003	0.05
14	A'	915	901	2.21
15	A'	820	807	2.12
16	A'	706	696	3.38
17	A'	344	339	0.46
18	A'	217	213	1.85
19	A"	3052	3006	48.02
20	A"	3037	2991	14.08
21	A"	3006	2960	1.57
22	A"	1468	1446	7.18
23	A"	1301	1281	0.09
24	A"	1220	1201	0.55
25	A"	1043	1027	2.32
26	A"	854	841	0.02
27	A"	737	726	3.20
28	A"	219	215	0.11
29	A"	149	147	9.39
30	A"	91	90	4.65

Atom	x (Å)	y (Å)	z (Å)
H1	3.076	-1.045	0.000
H2	2.647	0.427	0.885
H3	2.647	0.427	-0.885
C4	2.412	-0.175	0.000
H5	0.736	-1.228	0.879
H6	0.736	-1.228	-0.879
C7	0.943	-0.606	0.000
H8	0.167	1.211	0.889
H9	0.167	1.211	-0.889
C10	0.000	0.596	0.000
H11	-2.329	1.224	0.000
S12	-1.748	0.007	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7699	1.7699	1.0946	2.5072	2.5072	2.1781	3.7870	3.7870	3.4863	5.8619	4.9382
H2	1.7699		1.7701	1.0958	2.5281	3.0829	2.1805	2.6010	3.1483	2.7962	5.1162	4.5034
H3	1.7699	1.7701		1.0958	3.0829	2.5281	2.1805	3.1483	2.6010	2.7962	5.1162	4.5034
C4	1.0946	1.0958	1.0958		2.1660	2.1660	1.5309	2.7838	2.7838	2.5319	4.9426	4.1643
H5	2.5072	2.5281	3.0829	2.1660		1.7588	1.0966	2.5041	3.0654	2.1539	4.0219	2.9103
H6	2.5072	3.0829	2.5281	2.1660	1.7588		1.0966	3.0654	2.5041	2.1539	4.0219	2.9103
C7	2.1781	2.1805	2.1805	1.5309	1.0966	1.0966		2.1665	2.1665	1.5275	3.7488	2.7604
H8	3.7870	2.6010	3.1483	2.7838	2.5041	3.0654	2.1665		1.7775	1.0938	2.6491	2.4306
H9	3.7870	3.1483	2.6010	2.7838	3.0654	2.5041	2.1665	1.7775		1.0938	2.6491	2.4306
C10	3.4863	2.7962	2.7962	2.5319	2.1539	2.1539	1.5275	1.0938	1.0938		2.4120	1.8449
H11	5.8619	5.1162	5.1162	4.9426	4.0219	4.0219	3.7488	2.6491	2.6491	2.4120		1.3483
S12	4.9382	4.5034	4.5034	4.1643	2.9103	2.9103	2.7604	2.4306	2.4306	1.8449	1.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.817	H1	C4	H3	107.817
H1	C4	C7	111.021	H2	C4	H3	107.743
H2	C4	C7	111.142	H3	C4	C7	111.142
C4	C7	H5	109.937	C4	C7	H6	109.937
C4	C7	C10	111.752	H5	C7	H6	106.622
H5	C7	C10	109.226	H6	C7	C10	109.226
C7	C10	H8	110.385	C7	C10	H9	110.385
C7	C10	S12	109.518	H8	C10	H9	108.693
H8	C10	S12	108.913	H9	C10	S12	108.913
C10	S12	H11	96.883

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

using model chemistry: B97D3/aug-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	0.105
2	H	0.150
3	H	0.150
4	C	-0.530
5	H	0.130
6	H	0.130
7	C	-0.034
8	H	0.157
9	H	0.157
10	C	-0.168
11	H	0.027
12	S	-0.275

	x	y	z	Total
	1.398	0.929	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	11.824	-0.234	0.000
y	-0.234	8.635	0.000
z	0.000	0.000	8.270

<r²>	159.015
(<r²>)^1/2	12.610

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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