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	hartrees
Energy at 0K	-553.861994
Energy at 298.15K	-553.873004
HF Energy	-553.861994
Nuclear repulsion energy	244.936963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3028	18.87
2	A'	3151	3015	18.39
3	A'	3139	3003	35.07
4	A'	3073	2940	14.03
5	A'	3066	2933	25.38
6	A'	2748	2629	15.59
7	A'	1572	1504	13.82
8	A'	1559	1491	15.00
9	A'	1545	1478	1.10
10	A'	1472	1409	3.95
11	A'	1445	1382	24.45
12	A'	1281	1225	1.31
13	A'	1236	1182	47.89
14	A'	1093	1046	2.47
15	A'	969	927	3.92
16	A'	921	881	3.71
17	A'	836	800	1.31
18	A'	596	570	4.80
19	A'	384	367	1.08
20	A'	364	348	0.24
21	A'	298	285	0.50
22	A'	283	270	0.73
23	A"	3163	3026	17.62
24	A"	3157	3021	5.93
25	A"	3134	2999	0.45
26	A"	3062	2930	13.17
27	A"	1561	1494	12.62
28	A"	1542	1476	0.81
29	A"	1534	1468	0.01
30	A"	1447	1384	20.94
31	A"	1268	1213	6.72
32	A"	1079	1032	0.01
33	A"	1007	963	0.02
34	A"	958	917	1.06
35	A"	399	381	6.43
36	A"	371	355	16.76
37	A"	299	286	0.11
38	A"	285	273	0.00
39	A"	245	234	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.008	0.000
S2	-1.500	0.087	0.000
C3	0.834	1.445	0.000
C4	0.834	-0.728	1.258
C5	0.834	-0.728	-1.258
H6	-1.705	-1.241	0.000
H7	1.928	1.450	0.000
H8	0.481	1.973	-0.890
H9	0.481	1.973	0.890
H10	1.929	-0.737	1.268
H11	1.929	-0.737	-1.268
H12	0.473	-0.220	2.155
H13	0.480	-1.763	1.276
H14	0.473	-0.220	-2.155
H15	0.480	-1.763	-1.276

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8420	1.5349	1.5313	1.5313	2.3877	2.1557	2.1766	2.1766	2.1601	2.1601	2.1693	2.1743	2.1693	2.1743
S2	1.8420		2.6997	2.7735	2.7735	1.3442	3.6883	2.8759	2.8759	3.7477	3.7477	2.9375	2.9954	2.9375	2.9954
C3	1.5349	2.6997		2.5110	2.5110	3.6960	1.0941	1.0931	1.0931	2.7516	2.7516	2.7470	3.4707	2.7470	3.4707
C4	1.5313	2.7735	2.5110		2.5162	2.8793	2.7427	3.4690	2.7491	1.0955	2.7538	1.0920	1.0938	3.4694	2.7602
C5	1.5313	2.7735	2.5110	2.5162		2.8793	2.7427	2.7491	3.4690	2.7538	1.0955	3.4694	2.7602	1.0920	1.0938
H6	2.3877	1.3442	3.6960	2.8793	2.8793		4.5207	3.9876	3.9876	3.8818	3.8818	3.2294	2.5837	3.2294	2.5837
H7	2.1557	3.6883	1.0941	2.7427	2.7427	4.5207		1.7774	1.7774	2.5281	2.5281	3.0899	3.7477	3.0899	3.7477
H8	2.1766	2.8759	1.0931	3.4690	2.7491	3.9876	1.7774		1.7792	3.7552	3.0964	3.7522	4.3186	2.5321	3.7562
H9	2.1766	2.8759	1.0931	2.7491	3.4690	3.9876	1.7774	1.7792		3.0964	3.7552	2.5321	3.7562	3.7522	4.3186
H10	2.1601	3.7477	2.7516	1.0955	2.7538	3.8818	2.5281	3.7552	3.0964		2.5368	1.7815	1.7753	3.7559	3.1027
H11	2.1601	3.7477	2.7516	2.7538	1.0955	3.8818	2.5281	3.0964	3.7552	2.5368		3.7559	3.1027	1.7815	1.7753
H12	2.1693	2.9375	2.7470	1.0920	3.4694	3.2294	3.0899	3.7522	2.5321	1.7815	3.7559		1.7756	4.3097	3.7621
H13	2.1743	2.9954	3.4707	1.0938	2.7602	2.5837	3.7477	4.3186	3.7562	1.7753	3.1027	1.7756		3.7621	2.5524
H14	2.1693	2.9375	2.7470	3.4694	1.0920	3.2294	3.0899	2.5321	3.7522	3.7559	1.7815	4.3097	3.7621		1.7756
H15	2.1743	2.9954	3.4707	2.7602	1.0938	2.5837	3.7477	3.7562	4.3186	3.1027	1.7753	3.7621	2.5524	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.808	C1	C3	H7	109.009
C1	C3	H8	110.709	C1	C3	H9	110.709
C1	C4	H10	109.521	C1	C4	H12	110.454
C1	C4	H13	110.742	C1	C5	H11	109.521
C1	C5	H14	110.454	C1	C5	H15	110.742
S2	C1	C3	105.796	S2	C1	C4	110.271
S2	C1	C5	110.271	C3	C1	C4	109.956
C3	C1	C5	109.956	C4	C1	C5	110.489
H7	C3	H8	108.713	H7	C3	H9	108.713
H8	C3	H9	108.941	H10	C4	H12	109.057
H10	C4	H13	108.364	H11	C5	H14	109.057
H11	C5	H15	108.364	H12	C4	H13	108.655
H14	C5	H15	108.655

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

using model chemistry: B1B95/3-21G

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	-0.351
2	S	-0.042
3	C	-0.567
4	C	-0.551
5	C	-0.551
6	H	0.125
7	H	0.215
8	H	0.223
9	H	0.223
10	H	0.208
11	H	0.208
12	H	0.225
13	H	0.206
14	H	0.225
15	H	0.206

	x	y	z	Total
	1.658	-0.849	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	9.288	0.156	0.000
y	0.156	8.024	0.000
z	0.000	0.000	7.215

<r²>	164.304
(<r²>)^1/2	12.818

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

using model chemistry: B1B95/3-21G

States and conformations

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