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	hartrees
Energy at 0K	-553.405783
Energy at 298.15K	-553.416455
HF Energy	-553.405783
Nuclear repulsion energy	240.789470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3045	16.92
2	A'	3054	3026	17.30
3	A'	3041	3013	33.53
4	A'	2981	2954	17.06
5	A'	2970	2943	26.45
6	A'	2389	2368	38.57
7	A'	1527	1514	11.24
8	A'	1515	1501	13.28
9	A'	1499	1485	1.09
10	A'	1425	1412	2.46
11	A'	1397	1385	24.40
12	A'	1242	1231	4.02
13	A'	1186	1175	61.04
14	A'	1051	1042	1.38
15	A'	935	926	1.50
16	A'	834	826	4.93
17	A'	804	797	3.52
18	A'	554	549	8.01
19	A'	378	374	1.18
20	A'	353	349	1.08
21	A'	288	286	0.54
22	A'	275	272	1.32
23	A"	3072	3044	22.01
24	A"	3067	3039	1.53
25	A"	3035	3007	0.59
26	A"	2966	2939	12.36
27	A"	1517	1503	9.82
28	A"	1496	1482	0.84
29	A"	1487	1474	0.01
30	A"	1400	1387	19.31
31	A"	1237	1226	11.50
32	A"	1045	1036	0.00
33	A"	978	969	0.02
34	A"	930	922	0.77
35	A"	385	381	0.49
36	A"	292	289	4.44
37	A"	278	276	0.02
38	A"	258	255	15.07
39	A"	230	228	8.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.006	0.000
S2	-1.541	0.086	0.000
C3	0.851	1.462	0.000
C4	0.851	-0.733	1.272
C5	0.851	-0.733	-1.272
H6	-1.736	-1.289	0.000
H7	1.957	1.488	0.000
H8	0.484	1.988	-0.898
H9	0.484	1.988	0.898
H10	1.958	-0.749	1.302
H11	1.958	-0.749	-1.302
H12	0.473	-0.219	2.171
H13	0.491	-1.778	1.283
H14	0.473	-0.219	-2.171
H15	0.491	-1.778	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9291	1.5404	1.5372	1.5372	2.4788	2.1683	2.1892	2.1892	2.1726	2.1726	2.1831	2.1898	2.1831	2.1898
S2	1.9291		2.7600	2.8308	2.8308	1.3887	3.7686	2.9201	2.9201	3.8260	3.8260	2.9775	3.0413	2.9775	3.0413
C3	1.5404	2.7600		2.5374	2.5374	3.7762	1.1058	1.1037	1.1037	2.7947	2.7947	2.7717	3.5033	2.7717	3.5033
C4	1.5372	2.8308	2.5374		2.5434	2.9354	2.7884	3.5000	2.7712	1.1073	2.8019	1.1026	1.1048	3.5012	2.7829
C5	1.5372	2.8308	2.5374	2.5434		2.9354	2.7884	2.7712	3.5000	2.8019	1.1073	3.5012	2.7829	1.1026	1.1048
H6	2.4788	1.3887	3.7762	2.9354	2.9354		4.6200	4.0586	4.0586	3.9533	3.9533	3.2768	2.6155	3.2768	2.6155
H7	2.1683	3.7686	1.1058	2.7884	2.7884	4.6200		1.7958	1.7958	2.5887	2.5887	3.1348	3.8027	3.1348	3.8027
H8	2.1892	2.9201	1.1037	3.5000	2.7712	4.0586	1.7958		1.7968	3.8086	3.1345	3.7804	4.3517	2.5475	3.7853
H9	2.1892	2.9201	1.1037	2.7712	3.5000	4.0586	1.7958	1.7968		3.1345	3.8086	2.5475	3.7853	3.7804	4.3517
H10	2.1726	3.8260	2.7947	1.1073	2.8019	3.9533	2.5887	3.8086	3.1345		2.6047	1.7995	1.7920	3.8141	3.1453
H11	2.1726	3.8260	2.7947	2.8019	1.1073	3.9533	2.5887	3.1345	3.8086	2.6047		3.8141	3.1453	1.7995	1.7920
H12	2.1831	2.9775	2.7717	1.1026	3.5012	3.2768	3.1348	3.7804	2.5475	1.7995	3.8141		1.7942	4.3417	3.7890
H13	2.1898	3.0413	3.5033	1.1048	2.7829	2.6155	3.8027	4.3517	3.7853	1.7920	3.1453	1.7942		3.7890	2.5652
H14	2.1831	2.9775	2.7717	3.5012	1.1026	3.2768	3.1348	2.5475	3.7804	3.8141	1.7995	4.3417	3.7890		1.7942
H15	2.1898	3.0413	3.5033	2.7829	1.1048	2.6155	3.8027	3.7853	4.3517	3.1453	1.7920	3.7890	2.5652	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.294	C1	C3	H7	108.942
C1	C3	H8	110.700	C1	C3	H9	110.700
C1	C4	H10	109.407	C1	C4	H12	110.496
C1	C4	H13	110.896	C1	C5	H11	109.407
C1	C5	H14	110.496	C1	C5	H15	110.896
S2	C1	C3	104.854	S2	C1	C4	108.977
S2	C1	C5	108.977	C3	C1	C4	111.069
C3	C1	C5	111.069	C4	C1	C5	111.634
H7	C3	H8	108.734	H7	C3	H9	108.734
H8	C3	H9	108.982	H10	C4	H12	109.040
H10	C4	H13	108.210	H11	C5	H14	109.040
H11	C5	H15	108.210	H12	C4	H13	108.740
H14	C5	H15	108.740

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

using model chemistry: PBEPBE/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	-0.372
2	S	0.008
3	C	-0.548
4	C	-0.539
5	C	-0.539
6	H	0.079
7	H	0.209
8	H	0.220
9	H	0.220
10	H	0.205
11	H	0.205
12	H	0.223
13	H	0.202
14	H	0.223
15	H	0.202

	x	y	z	Total
	1.962	-1.011	0.000	2.207
CHELPG
AIM
ESP

	x	y	z
x	9.832	0.206	0.000
y	0.206	8.328	0.000
z	0.000	0.000	7.180

<r²>	169.459
(<r²>)^1/2	13.018

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

using model chemistry: PBEPBE/3-21G

States and conformations

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