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	hartrees
Energy at 0K	-517.336842
Energy at 298.15K	-517.345265
Nuclear repulsion energy	162.727504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3011	29.62
2	A'	3079	2950	37.29
3	A'	3062	2934	7.42
4	A'	3054	2926	24.80
5	A'	2714	2601	3.69
6	A'	1486	1424	6.10
7	A'	1472	1410	1.15
8	A'	1465	1404	3.23
9	A'	1396	1338	1.78
10	A'	1364	1307	3.68
11	A'	1251	1199	22.53
12	A'	1138	1090	3.20
13	A'	1072	1027	0.03
14	A'	935	896	2.49
15	A'	856	821	2.72
16	A'	745	714	2.31
17	A'	355	340	0.43
18	A'	222	213	1.97
19	A"	3145	3013	37.59
20	A"	3131	3000	13.40
21	A"	3100	2971	1.32
22	A"	1475	1414	8.32
23	A"	1314	1259	0.07
24	A"	1233	1181	0.42
25	A"	1056	1012	2.22
26	A"	862	826	0.00
27	A"	743	712	3.29
28	A"	230	221	0.26
29	A"	181	174	13.18
30	A"	101	97	3.52

Atom	x (Å)	y (Å)	z (Å)
H1	3.059	-1.065	0.000
H2	2.645	0.413	0.887
H3	2.645	0.413	-0.887
C4	2.402	-0.187	0.000
H5	0.725	-1.227	0.881
H6	0.725	-1.227	-0.881
C7	0.936	-0.605	0.000
H8	0.171	1.211	0.891
H9	0.171	1.211	-0.891
C10	0.000	0.596	0.000
H11	-2.326	1.232	0.000
S12	-1.740	0.013	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7725	1.7725	1.0968	2.4998	2.4998	2.1725	3.7840	3.7840	3.4807	5.8545	4.9185
H2	1.7725		1.7744	1.0983	2.5251	3.0827	2.1785	2.6005	3.1505	2.7963	5.1161	4.4921
H3	1.7725	1.7744		1.0983	3.0827	2.5251	2.1785	3.1505	2.6005	2.7963	5.1161	4.4921
C4	1.0968	1.0983	1.0983		2.1606	2.1606	1.5243	2.7797	2.7797	2.5259	4.9360	4.1464
H5	2.4998	2.5251	3.0827	2.1606		1.7624	1.0991	2.5006	3.0650	2.1505	4.0168	2.8968
H6	2.4998	3.0827	2.5251	2.1606	1.7624		1.0991	3.0650	2.5006	2.1505	4.0168	2.8968
C7	2.1725	2.1785	2.1785	1.5243	1.0991	1.0991		2.1629	2.1629	1.5221	3.7435	2.7461
H8	3.7840	2.6005	3.1505	2.7797	2.5006	3.0650	2.1629		1.7824	1.0965	2.6510	2.4249
H9	3.7840	3.1505	2.6005	2.7797	3.0650	2.5006	2.1629	1.7824		1.0965	2.6510	2.4249
C10	3.4807	2.7963	2.7963	2.5259	2.1505	2.1505	1.5221	1.0965	1.0965		2.4115	1.8349
H11	5.8545	5.1161	5.1161	4.9360	4.0168	4.0168	3.7435	2.6510	2.6510	2.4115		1.3527
S12	4.9185	4.4921	4.4921	4.1464	2.8968	2.8968	2.7461	2.4249	2.4249	1.8349	1.3527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.699	H1	C4	H3	107.699
H1	C4	C7	110.912	H2	C4	H3	107.763
H2	C4	C7	111.299	H3	C4	C7	111.299
C4	C7	H5	109.837	C4	C7	H6	109.837
C4	C7	C10	112.026	H5	C7	H6	106.602
H5	C7	C10	109.193	H6	C7	C10	109.193
C7	C10	H8	110.313	C7	C10	H9	110.313
C7	C10	S12	109.423	H8	C10	H9	108.731
H8	C10	S12	109.016	H9	C10	S12	109.016
C10	S12	H11	97.160

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

using model chemistry: mPW1PW91/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	-0.137
2	H	-0.116
3	H	-0.116
4	C	0.348
5	H	-0.226
6	H	-0.226
7	C	0.524
8	H	-0.241
9	H	-0.241
10	C	0.179
11	H	0.100
12	S	0.152

	x	y	z	Total
	1.403	1.006	0.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	11.293	-0.224	0.000
y	-0.224	8.292	0.000
z	0.000	0.000	7.865

<r²>	157.959
(<r²>)^1/2	12.568

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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