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	hartrees
Energy at 0K	-517.345578
Energy at 298.15K	-517.354021
Nuclear repulsion energy	163.133298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2989	37.23
2	A'	3078	2938	47.06
3	A'	3061	2921	8.26
4	A'	3054	2914	25.59
5	A'	2670	2549	13.99
6	A'	1527	1457	8.55
7	A'	1513	1444	0.88
8	A'	1504	1435	3.12
9	A'	1429	1364	3.79
10	A'	1394	1330	8.02
11	A'	1292	1233	33.15
12	A'	1151	1098	6.15
13	A'	1071	1022	0.07
14	A'	948	905	2.15
15	A'	865	825	3.67
16	A'	749	715	2.22
17	A'	356	340	0.48
18	A'	222	212	2.31
19	A"	3138	2995	56.83
20	A"	3122	2980	14.06
21	A"	3092	2951	0.82
22	A"	1519	1450	11.09
23	A"	1346	1285	0.00
24	A"	1262	1204	1.11
25	A"	1087	1037	6.02
26	A"	880	840	0.28
27	A"	758	724	5.69
28	A"	234	224	0.37
29	A"	176	168	20.40
30	A"	105	100	5.52

Atom	x (Å)	y (Å)	z (Å)
H1	3.052	-1.066	0.000
H2	2.643	0.403	0.882
H3	2.643	0.403	-0.882
C4	2.396	-0.193	0.000
H5	0.720	-1.229	0.876
H6	0.720	-1.229	-0.876
C7	0.931	-0.608	0.000
H8	0.175	1.207	0.886
H9	0.175	1.207	-0.886
C10	0.000	0.594	0.000
H11	-2.309	1.240	0.000
S12	-1.737	0.019	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7621	1.7621	1.0918	2.4966	2.4966	2.1699	3.7719	3.7719	3.4744	5.8364	4.9103
H2	1.7621		1.7643	1.0931	2.5220	3.0745	2.1751	2.5950	3.1401	2.7927	5.0991	4.4839
H3	1.7621	1.7643		1.0931	3.0745	2.5220	2.1751	3.1401	2.5950	2.7927	5.0991	4.4839
C4	1.0918	1.0931	1.0931		2.1563	2.1563	1.5228	2.7709	2.7709	2.5223	4.9190	4.1384
H5	2.4966	2.5220	3.0745	2.1563		1.7528	1.0943	2.4955	3.0551	2.1466	4.0049	2.8916
H6	2.4966	3.0745	2.5220	2.1563	1.7528		1.0943	3.0551	2.4955	2.1466	4.0049	2.8916
C7	2.1699	2.1751	2.1751	1.5228	1.0943	1.0943		2.1564	2.1564	1.5205	3.7304	2.7406
H8	3.7719	2.5950	3.1401	2.7709	2.4955	3.0551	2.1564		1.7720	1.0915	2.6380	2.4187
H9	3.7719	3.1401	2.5950	2.7709	3.0551	2.4955	2.1564	1.7720		1.0915	2.6380	2.4187
C10	3.4744	2.7927	2.7927	2.5223	2.1466	2.1466	1.5205	1.0915	1.0915		2.3979	1.8291
H11	5.8364	5.0991	5.0991	4.9190	4.0049	4.0049	3.7304	2.6380	2.6380	2.3979		1.3482
S12	4.9103	4.4839	4.4839	4.1384	2.8916	2.8916	2.7406	2.4187	2.4187	1.8291	1.3482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.509	H1	C4	H3	107.509
H1	C4	C7	111.111	H2	C4	H3	107.606
H2	C4	C7	111.451	H3	C4	C7	111.451
C4	C7	H5	109.879	C4	C7	H6	109.879
C4	C7	C10	111.953	H5	C7	H6	106.425
H5	C7	C10	109.273	H6	C7	C10	109.273
C7	C10	H8	110.211	C7	C10	H9	110.211
C7	C10	S12	109.464	H8	C10	H9	108.526
H8	C10	S12	109.202	H9	C10	S12	109.202
C10	S12	H11	96.831

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

using model chemistry: mPW1PW91/6-311G*

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	0.232
2	H	0.222
3	H	0.222
4	C	-0.652
5	H	0.238
6	H	0.238
7	C	-0.463
8	H	0.253
9	H	0.253
10	C	-0.584
11	H	0.155
12	S	-0.115

	x	y	z	Total
	1.381	1.203	0.000	1.831
CHELPG
AIM
ESP

<r²>	157.424
(<r²>)^1/2	12.547

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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