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	hartrees
Energy at 0K	-556.523839
Energy at 298.15K	-556.534302
HF Energy	-556.523839
Nuclear repulsion energy	241.578252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3027	26.12
2	A'	3024	3007	29.39
3	A'	3014	2997	37.96
4	A'	2962	2946	25.80
5	A'	2950	2934	37.64
6	A'	2587	2573	10.46
7	A'	1476	1468	3.58
8	A'	1461	1453	5.40
9	A'	1448	1440	0.31
10	A'	1393	1386	0.00
11	A'	1361	1354	3.67
12	A'	1209	1203	2.16
13	A'	1154	1148	44.56
14	A'	1029	1023	1.10
15	A'	907	902	0.39
16	A'	843	839	2.64
17	A'	779	775	2.46
18	A'	546	543	6.54
19	A'	378	376	0.70
20	A'	350	348	0.79
21	A'	280	279	0.44
22	A'	265	264	0.36
23	A"	3042	3026	27.03
24	A"	3036	3019	6.39
25	A"	3009	2992	1.71
26	A"	2945	2929	17.12
27	A"	1463	1455	4.99
28	A"	1444	1436	0.20
29	A"	1436	1428	0.01
30	A"	1363	1355	2.99
31	A"	1198	1191	5.38
32	A"	1018	1013	0.02
33	A"	942	937	0.01
34	A"	900	895	0.02
35	A"	385	383	0.32
36	A"	287	285	2.31
37	A"	261	260	0.17
38	A"	235	234	6.94
39	A"	189	188	6.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	-0.011	0.000
S2	-1.525	0.096	0.000
C3	0.845	1.459	0.000
C4	0.845	-0.742	1.272
C5	0.845	-0.742	-1.272
H6	-1.761	-1.241	0.000
H7	1.947	1.486	0.000
H8	0.492	1.998	-0.892
H9	0.492	1.998	0.892
H10	1.949	-0.770	1.296
H11	1.949	-0.770	-1.296
H12	0.492	-0.234	2.182
H13	0.484	-1.781	1.300
H14	0.492	-0.234	-2.182
H15	0.484	-1.781	-1.300

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8909	1.5472	1.5445	1.5445	2.4537	2.1804	2.2023	2.2023	2.1846	2.1846	2.1968	2.1997	2.1968	2.1997
S2	1.8909		2.7343	2.8179	2.8179	1.3581	3.7406	2.9129	2.9129	3.8080	3.8080	2.9901	3.0419	2.9901	3.0419
C3	1.5472	2.7343		2.5418	2.5418	3.7525	1.1025	1.1007	1.1007	2.8045	2.8045	2.7837	3.5099	2.7837	3.5099
C4	1.5445	2.8179	2.5418		2.5448	2.9426	2.7923	3.5094	2.7883	1.1044	2.7957	1.0994	1.1012	3.5089	2.7979
C5	1.5445	2.8179	2.5418	2.5448		2.9426	2.7923	2.7883	3.5094	2.7957	1.1044	3.5089	2.7979	1.0994	1.1012
H6	2.4537	1.3581	3.7525	2.9426	2.9426		4.6031	4.0456	4.0456	3.9576	3.9576	3.2941	2.6494	3.2941	2.6494
H7	2.1804	3.7406	1.1025	2.7923	2.7923	4.6031		1.7818	1.7818	2.6020	2.6020	3.1360	3.8090	3.1360	3.8090
H8	2.2023	2.9129	1.1007	3.5094	2.7883	4.0456	1.7818		1.7846	3.8174	3.1538	3.7988	4.3693	2.5776	3.8015
H9	2.2023	2.9129	1.1007	2.7883	3.5094	4.0456	1.7818	1.7846		3.1538	3.8174	2.5776	3.8015	3.7988	4.3693
H10	2.1846	3.8080	2.8045	1.1044	2.7957	3.9576	2.6020	3.8174	3.1538		2.5922	1.7868	1.7802	3.8082	3.1477
H11	2.1846	3.8080	2.8045	2.7957	1.1044	3.9576	2.6020	3.1538	3.8174	2.5922		3.8082	3.1477	1.7868	1.7802
H12	2.1968	2.9901	2.7837	1.0994	3.5089	3.2941	3.1360	3.7988	2.5776	1.7868	3.8082		1.7812	4.3632	3.8099
H13	2.1997	3.0419	3.5099	1.1012	2.7979	2.6494	3.8090	4.3693	3.8015	1.7802	3.1477	1.7812		3.8099	2.5997
H14	2.1968	2.9901	2.7837	3.5089	1.0994	3.2941	3.1360	2.5776	3.7988	3.8082	1.7868	4.3632	3.8099		1.7812
H15	2.1997	3.0419	3.5099	2.7979	1.1012	2.6494	3.8090	3.8015	4.3693	3.1477	1.7802	3.8099	2.5997	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.717	C1	C3	H7	109.607
C1	C3	H8	111.439	C1	C3	H9	111.439
C1	C4	H10	110.011	C1	C4	H12	111.263
C1	C4	H13	111.386	C1	C5	H11	110.011
C1	C5	H14	111.263	C1	C5	H15	111.386
S2	C1	C3	104.928	S2	C1	C4	109.809
S2	C1	C5	109.809	C3	C1	C4	110.597
C3	C1	C5	110.597	C4	C1	C5	110.934
H7	C3	H8	107.950	H7	C3	H9	107.950
H8	C3	H9	108.327	H10	C4	H12	108.342
H10	C4	H13	107.635	H11	C5	H14	108.342
H11	C5	H15	107.635	H12	C4	H13	108.075
H14	C5	H15	108.075

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.294
2	S	-0.306
3	C	-0.363
4	C	-0.354
5	C	-0.354
6	H	0.137
7	H	0.101
8	H	0.114
9	H	0.114
10	H	0.096
11	H	0.096
12	H	0.114
13	H	0.098
14	H	0.114
15	H	0.098

	x	y	z	Total
	1.621	-0.711	0.000	1.770
CHELPG
AIM
ESP

	x	y	z
x	10.737	0.090	0.000
y	0.090	9.123	0.000
z	0.000	0.000	8.700

<r²>	168.624
(<r²>)^1/2	12.986

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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