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	hartrees
Energy at 0K	-31.055162
Energy at 298.15K	-31.063838
Nuclear repulsion energy	71.365386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2947	88.28
2	A'	3258	2926	57.73
3	A'	3237	2906	24.11
4	A'	3213	2885	54.05
5	A'	2891	2596	27.21
6	A'	1637	1470	2.21
7	A'	1624	1459	1.34
8	A'	1620	1454	3.16
9	A'	1552	1394	0.22
10	A'	1509	1355	7.55
11	A'	1390	1248	49.11
12	A'	1223	1099	5.50
13	A'	1117	1003	0.06
14	A'	1010	907	0.62
15	A'	931	836	5.11
16	A'	790	710	5.04
17	A'	374	336	0.95
18	A'	240	215	2.40
19	A"	3319	2981	98.81
20	A"	3287	2951	67.89
21	A"	3265	2932	1.98
22	A"	1625	1459	6.39
23	A"	1432	1286	0.00
24	A"	1347	1209	0.58
25	A"	1155	1037	2.37
26	A"	925	831	0.08
27	A"	789	708	1.94
28	A"	257	231	0.83
29	A"	208	187	24.05
30	A"	111	100	4.57

Atom	x (Å)	y (Å)	z (Å)
H1	1.549	-2.413	0.000
H2	2.057	-0.971	0.884
H3	2.057	-0.971	-0.884
C4	1.519	-1.322	0.000
H5	-0.460	-1.201	0.878
H6	-0.460	-1.201	-0.878
C7	0.062	-0.817	0.000
H8	0.495	1.118	0.884
H9	0.495	1.118	-0.884
C10	0.000	0.720	0.000
H11	-1.532	2.588	0.000
S12	-1.754	1.268	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7657	1.7657	1.0914	2.5057	2.5057	2.1811	3.7895	3.7895	3.4955	5.8737	4.9464
H2	1.7657		1.7671	1.0926	2.5276	3.0808	2.1868	2.6083	3.1507	2.8057	5.1306	4.5078
H3	1.7657	1.7671		1.0926	3.0808	2.5276	2.1868	3.1507	2.6083	2.8057	5.1306	4.5078
C4	1.0914	1.0926	1.0926		2.1681	2.1681	1.5412	2.7897	2.7897	2.5451	4.9589	4.1739
H5	2.5057	2.5276	3.0808	2.1681		1.7556	1.0912	2.5077	3.0647	2.1617	4.0337	2.9227
H6	2.5057	3.0808	2.5276	2.1681	1.7556		1.0912	3.0647	2.5077	2.1617	4.0337	2.9227
C7	2.1811	2.1868	2.1868	1.5412	1.0912	1.0912		2.1711	2.1711	1.5390	3.7597	2.7659
H8	3.7895	2.6083	3.1507	2.7897	2.5077	3.0647	2.1711		1.7679	1.0883	2.6550	2.4213
H9	3.7895	3.1507	2.6083	2.7897	3.0647	2.5077	2.1711	1.7679		1.0883	2.6550	2.4213
C10	3.4955	2.8057	2.8057	2.5451	2.1617	2.1617	1.5390	1.0883	1.0883		2.4152	1.8378
H11	5.8737	5.1306	5.1306	4.9589	4.0337	4.0337	3.7597	2.6550	2.6550	2.4152		1.3378
S12	4.9464	4.5078	4.5078	4.1739	2.9227	2.9227	2.7659	2.4213	2.4213	1.8378	1.3378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.896	H1	C4	H3	107.896
H1	C4	C7	110.735	H2	C4	H3	107.937
H2	C4	C7	111.118	H3	C4	C7	111.118
C4	C7	H5	109.721	C4	C7	H6	109.721
C4	C7	C10	111.442	H5	C7	H6	107.114
H5	C7	C10	109.370	H6	C7	C10	109.370
C7	C10	H8	110.276	C7	C10	H9	110.276
C7	C10	S12	109.676	H8	C10	H9	108.629
H8	C10	S12	108.975	H9	C10	S12	108.975
C10	S12	H11	97.784

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

using model chemistry: HF/CEP-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	0.143
2	H	0.094
3	H	0.094
4	C	-0.327
5	H	0.099
6	H	0.099
7	C	-0.101
8	H	0.123
9	H	0.123
10	C	-0.269
11	H	0.102
12	S	-0.181

	x	y	z	Total
	1.873	0.220	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	8.091	-1.400	0.000
y	-1.400	7.265	0.000
z	0.000	0.000	5.058

<r²>	109.003
(<r²>)^1/2	10.440

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

using model chemistry: HF/CEP-31G*

States and conformations

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