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	hartrees
Energy at 0K	-516.338109
Energy at 298.15K	-516.346645
HF Energy	-515.769646
Nuclear repulsion energy	162.701152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2989	29.09
2	A'	3100	2934	32.82
3	A'	3081	2916	9.31
4	A'	3074	2910	19.81
5	A'	2727	2581	25.20
6	A'	1564	1481	4.42
7	A'	1549	1466	0.49
8	A'	1547	1465	4.55
9	A'	1472	1393	1.93
10	A'	1437	1360	7.34
11	A'	1329	1258	26.05
12	A'	1173	1110	5.33
13	A'	1094	1036	0.03
14	A'	969	917	1.16
15	A'	893	845	3.62
16	A'	773	732	1.27
17	A'	367	347	0.36
18	A'	233	221	2.33
19	A"	3160	2991	51.38
20	A"	3149	2981	5.42
21	A"	3120	2953	2.14
22	A"	1552	1469	7.66
23	A"	1363	1290	0.00
24	A"	1294	1225	0.51
25	A"	1116	1057	2.63
26	A"	902	854	0.00
27	A"	772	730	3.19
28	A"	252	238	0.18
29	A"	178	169	17.90
30	A"	109	103	5.68

Atom	x (Å)	y (Å)	z (Å)
H1	3.057	-1.083	0.000
H2	2.644	0.395	0.887
H3	2.644	0.395	-0.887
C4	2.403	-0.204	0.000
H5	0.718	-1.239	0.881
H6	0.718	-1.239	-0.881
C7	0.931	-0.619	0.000
H8	0.187	1.206	0.888
H9	0.187	1.206	-0.888
C10	0.000	0.592	0.000
H11	-2.301	1.256	0.000
S12	-1.741	0.031	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7726	1.7726	1.0960	2.5042	2.5042	2.1767	3.7772	3.7772	3.4866	5.8471	4.9262
H2	1.7726		1.7740	1.0970	2.5250	3.0824	2.1791	2.5869	3.1373	2.7956	5.0974	4.4885
H3	1.7726	1.7740		1.0970	3.0824	2.5250	2.1791	3.1373	2.5869	2.7956	5.0974	4.4885
C4	1.0960	1.0970	1.0970		2.1643	2.1643	1.5294	2.7723	2.7723	2.5315	4.9257	4.1506
H5	2.5042	2.5250	3.0824	2.1643		1.7620	1.0980	2.5021	3.0643	2.1556	4.0149	2.9048
H6	2.5042	3.0824	2.5250	2.1643	1.7620		1.0980	3.0643	2.5021	2.1556	4.0149	2.9048
C7	2.1767	2.1791	2.1791	1.5294	1.0980	1.0980		2.1615	2.1615	1.5278	3.7366	2.7498
H8	3.7772	2.5869	3.1373	2.7723	2.5021	3.0643	2.1615		1.7760	1.0956	2.6431	2.4268
H9	3.7772	3.1373	2.5869	2.7723	3.0643	2.5021	2.1615	1.7760		1.0956	2.6431	2.4268
C10	3.4866	2.7956	2.7956	2.5315	2.1556	2.1556	1.5278	1.0956	1.0956		2.3951	1.8295
H11	5.8471	5.0974	5.0974	4.9257	4.0149	4.0149	3.7366	2.6431	2.6431	2.3951		1.3470
S12	4.9262	4.4885	4.4885	4.1506	2.9048	2.9048	2.7498	2.4268	2.4268	1.8295	1.3470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.860	H1	C4	H3	107.860
H1	C4	C7	110.935	H2	C4	H3	107.910
H2	C4	C7	111.066	H3	C4	C7	111.066
C4	C7	H5	109.833	C4	C7	H6	109.833
C4	C7	C10	111.801	H5	C7	H6	106.710
H5	C7	C10	109.264	H6	C7	C10	109.264
C7	C10	H8	109.870	C7	C10	H9	109.870
C7	C10	S12	109.657	H8	C10	H9	108.299
H8	C10	S12	109.562	H9	C10	S12	109.562
C10	S12	H11	96.702

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

using model chemistry: CCD/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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All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: CCD/6-31G*

States and conformations

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