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	hartrees
Energy at 0K	-517.270825
Energy at 298.15K	-517.279225
Nuclear repulsion energy	162.384061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3013	30.03
2	A'	3062	2953	37.93
3	A'	3045	2937	7.49
4	A'	3037	2929	24.86
5	A'	2692	2596	4.06
6	A'	1478	1426	5.88
7	A'	1464	1412	1.24
8	A'	1457	1406	3.02
9	A'	1388	1339	1.87
10	A'	1355	1307	3.22
11	A'	1244	1200	23.15
12	A'	1130	1090	3.12
13	A'	1062	1025	0.03
14	A'	929	896	2.51
15	A'	848	818	2.65
16	A'	737	711	2.51
17	A'	352	340	0.44
18	A'	221	213	1.95
19	A"	3126	3016	38.41
20	A"	3113	3003	13.49
21	A"	3082	2973	1.33
22	A"	1467	1415	8.16
23	A"	1307	1261	0.07
24	A"	1226	1182	0.43
25	A"	1050	1013	2.21
26	A"	858	828	0.00
27	A"	740	714	3.33
28	A"	227	219	0.31
29	A"	182	176	12.96
30	A"	100	97	3.27

Atom	x (Å)	y (Å)	z (Å)
H1	3.066	-1.064	0.000
H2	2.652	0.416	0.888
H3	2.652	0.416	-0.888
C4	2.407	-0.185	0.000
H5	0.730	-1.228	0.882
H6	0.730	-1.228	-0.882
C7	0.939	-0.604	0.000
H8	0.169	1.214	0.892
H9	0.169	1.214	-0.892
C10	0.000	0.596	0.000
H11	-2.331	1.234	0.000
S12	-1.745	0.012	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7747	1.7747	1.0984	2.5026	2.5026	2.1757	3.7912	3.7912	3.4865	5.8650	4.9292
H2	1.7747		1.7767	1.0998	2.5292	3.0874	2.1824	2.6077	3.1577	2.8025	5.1266	4.5035
H3	1.7747	1.7767		1.0998	3.0874	2.5292	2.1824	3.1577	2.6077	2.8025	5.1266	4.5035
C4	1.0984	1.0998	1.0998		2.1636	2.1636	1.5269	2.7858	2.7858	2.5309	4.9455	4.1565
H5	2.5026	2.5292	3.0874	2.1636		1.7644	1.1005	2.5051	3.0699	2.1540	4.0252	2.9046
H6	2.5026	3.0874	2.5292	2.1636	1.7644		1.1005	3.0699	2.5051	2.1540	4.0252	2.9046
C7	2.1757	2.1824	2.1824	1.5269	1.1005	1.1005		2.1666	2.1666	1.5245	3.7508	2.7536
H8	3.7912	2.6077	3.1577	2.7858	2.5051	3.0699	2.1666		1.7846	1.0980	2.6543	2.4298
H9	3.7912	3.1577	2.6077	2.7858	3.0699	2.5051	2.1666	1.7846		1.0980	2.6543	2.4298
C10	3.4865	2.8025	2.8025	2.5309	2.1540	2.1540	1.5245	1.0980	1.0980		2.4161	1.8401
H11	5.8650	5.1266	5.1266	4.9455	4.0252	4.0252	3.7508	2.6543	2.6543	2.4161		1.3552
S12	4.9292	4.5035	4.5035	4.1565	2.9046	2.9046	2.7536	2.4298	2.4298	1.8401	1.3552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.675	H1	C4	H3	107.675
H1	C4	C7	110.886	H2	C4	H3	107.752
H2	C4	C7	111.339	H3	C4	C7	111.339
C4	C7	H5	109.804	C4	C7	H6	109.804
C4	C7	C10	112.075	H5	C7	H6	106.573
H5	C7	C10	109.214	H6	C7	C10	109.214
C7	C10	H8	110.351	C7	C10	H9	110.351
C7	C10	S12	109.491	H8	C10	H9	108.715
H8	C10	S12	108.949	H9	C10	S12	108.949
C10	S12	H11	97.082

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.160
2	H	-0.142
3	H	-0.142
4	C	0.415
5	H	-0.258
6	H	-0.258
7	C	0.607
8	H	-0.268
9	H	-0.268
10	C	0.242
11	H	0.081
12	S	0.150

	x	y	z	Total
	1.403	0.996	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	11.395	-0.227	0.000
y	-0.227	8.354	0.000
z	0.000	0.000	7.910

<r²>	158.597
(<r²>)^1/2	12.594

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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