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	hartrees
Energy at 0K	-517.415919
Energy at 298.15K	-517.424444
Nuclear repulsion energy	169.326346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3009	20.44
2	A'	3081	2980	54.97
3	A'	3039	2940	3.84
4	A'	3022	2924	38.18
5	A'	2662	2575	3.53
6	A'	1504	1455	6.20
7	A'	1497	1449	11.72
8	A'	1422	1376	3.35
9	A'	1300	1258	15.26
10	A'	1191	1152	4.50
11	A'	1110	1073	20.69
12	A'	889	860	3.11
13	A'	860	832	5.31
14	A'	600	580	5.90
15	A'	409	395	0.23
16	A'	335	324	0.16
17	A'	259	251	0.03
18	A"	3108	3007	15.41
19	A"	3072	2972	0.11
20	A"	3017	2919	15.77
21	A"	1486	1438	3.39
22	A"	1485	1436	0.39
23	A"	1404	1358	7.55
24	A"	1338	1295	1.17
25	A"	1129	1092	1.05
26	A"	956	925	0.36
27	A"	939	908	0.82
28	A"	324	313	1.72
29	A"	236	229	0.00
30	A"	197	191	12.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.410	0.392	0.000
S2	0.054	-1.400	0.000
H3	-1.500	0.340	0.000
H4	1.389	-1.219	0.000
C5	0.054	1.100	1.269
C6	0.054	1.100	-1.269
H7	1.144	1.131	1.320
H8	1.144	1.131	-1.320
H9	-0.309	2.131	1.281
H10	-0.311	0.596	2.162
H11	-0.309	2.131	-1.281
H12	-0.311	0.596	-2.162

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8512	1.0918	2.4150	1.5254	1.5254	2.1683	2.1683	2.1620	2.1735	2.1620	2.1735
S2	1.8512		2.3331	1.3468	2.8037	2.8037	3.0554	3.0554	3.7735	2.9645	3.7735	2.9645
H3	1.0918	2.3331		3.2831	2.1458	2.1458	3.0594	3.0594	2.5035	2.4805	2.5035	2.4805
H4	2.4150	1.3468	3.2831		2.9619	2.9619	2.7068	2.7068	3.9685	3.2949	3.9685	3.2949
C5	1.5254	2.8037	2.1458	2.9619		2.5380	1.0916	2.8089	1.0929	1.0885	2.7743	3.4867
C6	1.5254	2.8037	2.1458	2.9619	2.5380		2.8089	1.0916	2.7743	3.4867	1.0929	1.0885
H7	2.1683	3.0554	3.0594	2.7068	1.0916	2.8089		2.6392	1.7643	1.7644	3.1424	3.8109
H8	2.1683	3.0554	3.0594	2.7068	2.8089	1.0916	2.6392		3.1424	3.8109	1.7643	1.7644
H9	2.1620	3.7735	2.5035	3.9685	1.0929	2.7743	1.7643	3.1424		1.7700	2.5620	3.7695
H10	2.1735	2.9645	2.4805	3.2949	1.0885	3.4867	1.7644	3.8109	1.7700		3.7695	4.3233
H11	2.1620	3.7735	2.5035	3.9685	2.7743	1.0929	3.1424	1.7643	2.5620	3.7695		1.7700
H12	2.1735	2.9645	2.4805	3.2949	3.4867	1.0885	3.8109	1.7644	3.7695	4.3233	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.815	C1	C5	H7	110.812
C1	C5	H9	110.233	C1	C5	H10	111.414
C1	C6	H8	110.812	C1	C6	H11	110.233
C1	C6	H12	111.414	S2	C1	H3	101.768
S2	C1	C5	111.911	S2	C1	C6	111.911
H3	C1	C5	109.022	H3	C1	C6	109.022
C5	C1	C6	112.595	H7	C5	H9	107.737
H7	C5	H10	108.057	H8	C6	H11	107.737
H8	C6	H12	108.057	H9	C5	H10	108.470
H11	C6	H12	108.470

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: B3LYP/aug-cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.332
2	S	-0.335
3	H	0.195
4	H	0.075
5	C	-0.780
6	C	-0.780
7	H	0.224
8	H	0.224
9	H	0.193
10	H	0.229
11	H	0.193
12	H	0.229

	x	y	z	Total
	0.203	1.726	0.000	1.738
CHELPG
AIM
ESP

<r²>	126.390
(<r²>)^1/2	11.242

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)