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	hartrees
Energy at 0K	-555.400653
Energy at 298.15K	-555.411736
HF Energy	-554.805943
Nuclear repulsion energy	245.517068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3007	27.84
2	A'	3233	2993	31.95
3	A'	3223	2984	39.15
4	A'	3159	2925	20.87
5	A'	3150	2917	28.75
6	A'	2827	2617	22.10
7	A'	1609	1490	8.36
8	A'	1596	1477	9.29
9	A'	1582	1465	0.30
10	A'	1530	1416	1.32
11	A'	1503	1391	10.15
12	A'	1346	1246	0.06
13	A'	1288	1193	40.04
14	A'	1127	1044	2.56
15	A'	1006	931	1.15
16	A'	936	867	6.26
17	A'	888	822	1.56
18	A'	636	588	4.82
19	A'	416	385	1.18
20	A'	390	361	0.19
21	A'	320	296	0.21
22	A'	301	279	0.97
23	A"	3247	3006	28.37
24	A"	3241	3001	4.25
25	A"	3218	2979	0.75
26	A"	3146	2913	16.22
27	A"	1597	1479	7.60
28	A"	1579	1462	0.40
29	A"	1573	1456	0.02
30	A"	1503	1391	9.47
31	A"	1330	1231	2.47
32	A"	1113	1031	0.06
33	A"	1027	951	0.01
34	A"	998	924	0.52
35	A"	423	391	0.51
36	A"	322	298	2.38
37	A"	302	279	0.01
38	A"	270	250	6.70
39	A"	220	203	13.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.007	0.000
S2	-1.496	0.088	0.000
C3	0.831	1.440	0.000
C4	0.831	-0.727	1.253
C5	0.831	-0.727	-1.253
H6	-1.728	-1.228	0.000
H7	1.921	1.457	0.000
H8	0.483	1.974	-0.884
H9	0.483	1.974	0.884
H10	1.922	-0.749	1.266
H11	1.922	-0.749	-1.266
H12	0.485	-0.224	2.154
H13	0.476	-1.757	1.281
H14	0.485	-0.224	-2.154
H15	0.476	-1.757	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8394	1.5279	1.5264	1.5264	2.4031	2.1539	2.1736	2.1736	2.1575	2.1575	2.1694	2.1733	2.1694	2.1733
S2	1.8394		2.6912	2.7658	2.7658	1.3370	3.6809	2.8730	2.8730	3.7400	3.7400	2.9424	2.9890	2.9424	2.9890
C3	1.5279	2.6912		2.5041	2.5041	3.6977	1.0904	1.0891	1.0891	2.7548	2.7548	2.7442	3.4630	2.7442	3.4630
C4	1.5264	2.7658	2.5041		2.5064	2.8933	2.7443	3.4619	2.7488	1.0915	2.7459	1.0881	1.0898	3.4612	2.7581
C5	1.5264	2.7658	2.5041	2.5064		2.8933	2.7443	2.7488	3.4619	2.7459	1.0915	3.4612	2.7581	1.0881	1.0898
H6	2.4031	1.3370	3.6977	2.8933	2.8933		4.5310	3.9910	3.9910	3.8935	3.8935	3.2469	2.6035	3.2469	2.6035
H7	2.1539	3.6809	1.0904	2.7443	2.7443	4.5310		1.7650	1.7650	2.5439	2.5439	3.0871	3.7499	3.0871	3.7499
H8	2.1736	2.8730	1.0891	3.4619	2.7488	3.9910	1.7650		1.7670	3.7561	3.1037	3.7495	4.3137	2.5391	3.7526
H9	2.1736	2.8730	1.0891	2.7488	3.4619	3.9910	1.7650	1.7670		3.1037	3.7561	2.5391	3.7526	3.7495	4.3137
H10	2.1575	3.7400	2.7548	1.0915	2.7459	3.8935	2.5439	3.7561	3.1037		2.5330	1.7690	1.7631	3.7470	3.0978
H11	2.1575	3.7400	2.7548	2.7459	1.0915	3.8935	2.5439	3.1037	3.7561	2.5330		3.7470	3.0978	1.7690	1.7631
H12	2.1694	2.9424	2.7442	1.0881	3.4612	3.2469	3.0871	3.7495	2.5391	1.7690	3.7470		1.7642	4.3074	3.7609
H13	2.1733	2.9890	3.4630	1.0898	2.7581	2.6035	3.7499	4.3137	3.7526	1.7631	3.0978	1.7642		3.7609	2.5613
H14	2.1694	2.9424	2.7442	3.4612	1.0881	3.2469	3.0871	2.5391	3.7495	3.7470	1.7690	4.3074	3.7609		1.7642
H15	2.1733	2.9890	3.4630	2.7581	1.0898	2.6035	3.7499	3.7526	4.3137	3.0978	1.7631	3.7609	2.5613	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.053	C1	C3	H7	109.570
C1	C3	H8	111.211	C1	C3	H9	111.211
C1	C4	H10	109.891	C1	C4	H12	111.043
C1	C4	H13	111.244	C1	C5	H11	109.891
C1	C5	H14	111.043	C1	C5	H15	111.244
S2	C1	C3	105.740	S2	C1	C4	110.174
S2	C1	C5	110.174	C3	C1	C4	110.141
C3	C1	C5	110.141	C4	C1	C5	110.375
H7	C3	H8	108.158	H7	C3	H9	108.158
H8	C3	H9	108.432	H10	C4	H12	108.509
H10	C4	H13	107.856	H11	C5	H14	108.509
H11	C5	H15	107.856	H12	C4	H13	108.196
H14	C5	H15	108.196

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: CISD/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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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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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)