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	hartrees
Energy at 0K	-517.272870
Energy at 298.15K	-517.281195
Nuclear repulsion energy	163.283526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3001	29.08
2	A'	3096	2939	40.99
3	A'	3081	2925	6.96
4	A'	3076	2920	20.86
5	A'	2742	2603	22.30
6	A'	1537	1459	4.93
7	A'	1522	1445	0.69
8	A'	1516	1439	3.61
9	A'	1438	1365	1.90
10	A'	1398	1327	5.52
11	A'	1288	1223	33.01
12	A'	1152	1094	5.42
13	A'	1077	1022	0.07
14	A'	947	899	2.71
15	A'	863	819	3.10
16	A'	752	714	2.51
17	A'	351	334	0.55
18	A'	215	204	2.45
19	A"	3160	2999	56.80
20	A"	3148	2989	1.77
21	A"	3118	2960	1.08
22	A"	1527	1449	8.45
23	A"	1341	1273	0.01
24	A"	1260	1196	0.50
25	A"	1084	1029	3.18
26	A"	878	834	0.00
27	A"	758	719	4.19
28	A"	233	221	0.19
29	A"	141	134	10.42
30	A"	92	87	14.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.050	-1.068	0.000
H2	2.635	0.403	0.883
H3	2.635	0.403	-0.883
C4	2.393	-0.195	0.000
H5	0.717	-1.230	0.878
H6	0.717	-1.230	-0.878
C7	0.929	-0.611	0.000
H8	0.181	1.206	0.886
H9	0.181	1.206	-0.886
C10	0.000	0.593	0.000
H11	-2.306	1.238	0.000
S12	-1.734	0.022	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7653	1.7653	1.0924	2.4978	2.4978	2.1695	3.7666	3.7666	3.4727	5.8306	4.9062
H2	1.7653		1.7664	1.0937	2.5192	3.0736	2.1726	2.5821	3.1300	2.7854	5.0876	4.4734
H3	1.7653	1.7664		1.0937	3.0736	2.5192	2.1726	3.1300	2.5821	2.7854	5.0876	4.4734
C4	1.0924	1.0937	1.0937		2.1568	2.1568	1.5223	2.7644	2.7644	2.5194	4.9121	4.1326
H5	2.4978	2.5192	3.0736	2.1568		1.7555	1.0946	2.4946	3.0551	2.1467	3.9996	2.8887
H6	2.4978	3.0736	2.5192	2.1568	1.7555		1.0946	3.0551	2.4946	2.1467	3.9996	2.8887
C7	2.1695	2.1726	2.1726	1.5223	1.0946	1.0946		2.1560	2.1560	1.5210	3.7257	2.7370
H8	3.7666	2.5821	3.1300	2.7644	2.4946	3.0551	2.1560		1.7719	1.0925	2.6395	2.4193
H9	3.7666	3.1300	2.5821	2.7644	3.0551	2.4946	2.1560	1.7719		1.0925	2.6395	2.4193
C10	3.4727	2.7854	2.7854	2.5194	2.1467	2.1467	1.5210	1.0925	1.0925		2.3940	1.8255
H11	5.8306	5.0876	5.0876	4.9121	3.9996	3.9996	3.7257	2.6395	2.6395	2.3940		1.3436
S12	4.9062	4.4734	4.4734	4.1326	2.8887	2.8887	2.7370	2.4193	2.4193	1.8255	1.3436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.703	H1	C4	H3	107.703
H1	C4	C7	111.070	H2	C4	H3	107.712
H2	C4	C7	111.240	H3	C4	C7	111.240
C4	C7	H5	109.933	C4	C7	H6	109.933
C4	C7	C10	111.752	H5	C7	H6	106.623
H5	C7	C10	109.231	H6	C7	C10	109.231
C7	C10	H8	110.086	C7	C10	H9	110.086
C7	C10	S12	109.407	H8	C10	H9	108.379
H8	C10	S12	109.432	H9	C10	S12	109.432
C10	S12	H11	96.948

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

using model chemistry: B1B95/6-31G*

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	0.172
2	H	0.164
3	H	0.164
4	C	-0.492
5	H	0.178
6	H	0.178
7	C	-0.315
8	H	0.192
9	H	0.192
10	C	-0.449
11	H	0.101
12	S	-0.085

	x	y	z	Total
	1.358	1.184	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	8.987	-0.313	0.000
y	-0.313	6.580	0.000
z	0.000	0.000	5.814

<r²>	156.639
(<r²>)^1/2	12.516

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

using model chemistry: B1B95/6-31G*

States and conformations

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