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	hartrees
Energy at 0K	-556.314763
Energy at 298.15K	-556.325501
HF Energy	-556.314763
Nuclear repulsion energy	244.452163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3035	19.91
2	A'	3141	3020	20.15
3	A'	3130	3009	36.01
4	A'	3054	2936	19.79
5	A'	3046	2928	31.07
6	A'	2707	2602	7.30
7	A'	1483	1425	7.37
8	A'	1468	1411	9.32
9	A'	1452	1396	0.33
10	A'	1402	1348	1.36
11	A'	1376	1323	11.51
12	A'	1261	1212	0.89
13	A'	1188	1142	44.76
14	A'	1046	1005	1.87
15	A'	944	908	0.43
16	A'	876	842	3.17
17	A'	843	811	1.33
18	A'	599	576	4.61
19	A'	388	373	0.93
20	A'	365	351	0.42
21	A'	293	282	0.34
22	A'	279	268	0.58
23	A"	3155	3034	17.70
24	A"	3150	3029	6.00
25	A"	3126	3005	0.58
26	A"	3042	2925	18.06
27	A"	1470	1413	7.30
28	A"	1447	1392	0.23
29	A"	1439	1383	0.00
30	A"	1377	1324	11.69
31	A"	1249	1201	4.66
32	A"	1038	998	0.22
33	A"	950	913	0.02
34	A"	937	901	0.39
35	A"	396	381	0.56
36	A"	300	288	2.82
37	A"	277	266	0.03
38	A"	253	243	9.61
39	A"	205	197	7.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	-0.011	0.000
S2	-1.501	0.095	0.000
C3	0.832	1.440	0.000
C4	0.832	-0.731	1.256
C5	0.832	-0.731	-1.256
H6	-1.730	-1.242	0.000
H7	1.934	1.465	0.000
H8	0.478	1.978	-0.892
H9	0.478	1.978	0.892
H10	1.935	-0.755	1.281
H11	1.935	-0.755	-1.281
H12	0.474	-0.224	2.164
H13	0.473	-1.772	1.282
H14	0.474	-0.224	-2.164
H15	0.473	-1.772	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8553	1.5279	1.5258	1.5258	2.4185	2.1634	2.1835	2.1835	2.1684	2.1684	2.1784	2.1818	2.1784	2.1818
S2	1.8553		2.6926	2.7751	2.7751	1.3558	3.6976	2.8738	2.8738	3.7639	3.7639	2.9474	3.0041	2.9474	3.0041
C3	1.5279	2.6926		2.5081	2.5081	3.7086	1.1020	1.1006	1.1006	2.7705	2.7705	2.7534	3.4766	2.7534	3.4766
C4	1.5258	2.7751	2.5081		2.5129	2.8988	2.7595	3.4759	2.7563	1.1036	2.7668	1.0995	1.1011	3.4766	2.7670
C5	1.5258	2.7751	2.5081	2.5129		2.8988	2.7595	2.7563	3.4759	2.7668	1.1036	3.4766	2.7670	1.0995	1.1011
H6	2.4185	1.3558	3.7086	2.8988	2.8988		4.5551	4.0048	4.0048	3.9128	3.9128	3.2527	2.6040	3.2527	2.6040
H7	2.1634	3.6976	1.1020	2.7595	2.7595	4.5551		1.7828	1.7828	2.5634	2.5634	3.1092	3.7754	3.1092	3.7754
H8	2.1835	2.8738	1.1006	3.4759	2.7563	4.0048	1.7828		1.7847	3.7839	3.1218	3.7675	4.3348	2.5433	3.7701
H9	2.1835	2.8738	1.1006	2.7563	3.4759	4.0048	1.7828	1.7847		3.1218	3.7839	2.5433	3.7701	3.7675	4.3348
H10	2.1684	3.7639	2.7705	1.1036	2.7668	3.9128	2.5634	3.7839	3.1218		2.5617	1.7877	1.7803	3.7795	3.1207
H11	2.1684	3.7639	2.7705	2.7668	1.1036	3.9128	2.5634	3.1218	3.7839	2.5617		3.7795	3.1207	1.7877	1.7803
H12	2.1784	2.9474	2.7534	1.0995	3.4766	3.2527	3.1092	3.7675	2.5433	1.7877	3.7795		1.7813	4.3288	3.7781
H13	2.1818	3.0041	3.4766	1.1011	2.7670	2.6040	3.7754	4.3348	3.7701	1.7803	3.1207	1.7813		3.7781	2.5644
H14	2.1784	2.9474	2.7534	3.4766	1.0995	3.2527	3.1092	2.5433	3.7675	3.7795	1.7877	4.3288	3.7781		1.7813
H15	2.1818	3.0041	3.4766	2.7670	1.1011	2.6040	3.7754	3.7701	4.3348	3.1207	1.7803	3.7781	2.5644	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.488	C1	C3	H7	109.634
C1	C3	H8	111.301	C1	C3	H9	111.301
C1	C4	H10	110.073	C1	C4	H12	111.108
C1	C4	H13	111.288	C1	C5	H11	110.073
C1	C5	H14	111.108	C1	C5	H15	111.288
S2	C1	C3	105.064	S2	C1	C4	109.939
S2	C1	C5	109.939	C3	C1	C4	110.441
C3	C1	C5	110.441	C4	C1	C5	110.865
H7	C3	H8	108.074	H7	C3	H9	108.074
H8	C3	H9	108.344	H10	C4	H12	108.470
H10	C4	H13	107.697	H11	C5	H14	108.470
H11	C5	H15	107.697	H12	C4	H13	108.088
H14	C5	H15	108.088

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.465
2	S	-0.088
3	C	0.008
4	C	0.027
5	C	0.027
6	H	0.085
7	H	0.046
8	H	0.052
9	H	0.052
10	H	0.040
11	H	0.040
12	H	0.051
13	H	0.037
14	H	0.051
15	H	0.037

	x	y	z	Total
	1.477	-0.778	0.000	1.669
CHELPG
AIM
ESP

	x	y	z
x	10.299	0.194	0.000
y	0.194	9.078	0.000
z	0.000	0.000	8.256

<r²>	164.823
(<r²>)^1/2	12.838

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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