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	hartrees
Energy at 0K	-556.584759
Energy at 298.15K	-556.595531
HF Energy	-556.584759
Nuclear repulsion energy	245.292609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3025	24.13
2	A'	3147	3010	23.67
3	A'	3135	2999	47.36
4	A'	3066	2933	25.18
5	A'	3057	2925	40.54
6	A'	2738	2619	11.83
7	A'	1515	1450	11.11
8	A'	1502	1436	11.91
9	A'	1487	1423	0.53
10	A'	1428	1366	1.86
11	A'	1401	1340	13.88
12	A'	1267	1212	0.31
13	A'	1199	1147	42.42
14	A'	1058	1012	2.17
15	A'	948	907	0.46
16	A'	890	851	5.08
17	A'	840	803	1.59
18	A'	596	570	5.88
19	A'	379	362	1.64
20	A'	359	344	0.14
21	A'	291	278	0.37
22	A'	276	264	0.79
23	A"	3161	3024	20.61
24	A"	3157	3020	9.17
25	A"	3132	2996	0.60
26	A"	3054	2921	23.56
27	A"	1504	1439	10.67
28	A"	1483	1419	0.24
29	A"	1476	1412	0.00
30	A"	1401	1340	15.34
31	A"	1254	1200	2.60
32	A"	1047	1001	0.21
33	A"	963	921	0.02
34	A"	941	900	0.14
35	A"	390	373	1.19
36	A"	308	295	10.02
37	A"	278	266	0.11
38	A"	270	259	7.05
39	A"	226	216	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.010	0.000
S2	-1.496	0.094	0.000
C3	0.830	1.439	0.000
C4	0.830	-0.730	1.254
C5	0.830	-0.730	-1.254
H6	-1.721	-1.230	0.000
H7	1.923	1.459	0.000
H8	0.480	1.973	-0.886
H9	0.480	1.973	0.886
H10	1.924	-0.752	1.274
H11	1.924	-0.752	-1.274
H12	0.477	-0.227	2.156
H13	0.475	-1.763	1.280
H14	0.477	-0.227	-2.156
H15	0.475	-1.763	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8461	1.5266	1.5249	1.5249	2.4020	2.1543	2.1756	2.1756	2.1594	2.1594	2.1705	2.1745	2.1705	2.1745
S2	1.8461		2.6867	2.7680	2.7680	1.3432	3.6817	2.8674	2.8674	3.7468	3.7468	2.9398	2.9948	2.9398	2.9948
C3	1.5266	2.6867		2.5052	2.5052	3.6923	1.0934	1.0921	1.0921	2.7607	2.7607	2.7468	3.4662	2.7468	3.4662
C4	1.5249	2.7680	2.5052		2.5086	2.8867	2.7497	3.4654	2.7503	1.0949	2.7554	1.0910	1.0927	3.4649	2.7594
C5	1.5249	2.7680	2.5052	2.5086		2.8867	2.7497	2.7503	3.4654	2.7554	1.0949	3.4649	2.7594	1.0910	1.0927
H6	2.4020	1.3432	3.6923	2.8867	2.8867		4.5295	3.9867	3.9867	3.8916	3.8916	3.2384	2.5970	3.2384	2.5970
H7	2.1543	3.6817	1.0934	2.7497	2.7497	4.5295		1.7694	1.7694	2.5523	2.5523	3.0953	3.7575	3.0953	3.7575
H8	2.1756	2.8674	1.0921	3.4654	2.7503	3.9867	1.7694		1.7720	3.7655	3.1085	3.7537	4.3184	2.5398	3.7567
H9	2.1756	2.8674	1.0921	2.7503	3.4654	3.9867	1.7694	1.7720		3.1085	3.7655	2.5398	3.7567	3.7537	4.3184
H10	2.1594	3.7468	2.7607	1.0949	2.7554	3.8916	2.5523	3.7655	3.1085		2.5486	1.7743	1.7673	3.7598	3.1058
H11	2.1594	3.7468	2.7607	2.7554	1.0949	3.8916	2.5523	3.1085	3.7655	2.5486		3.7598	3.1058	1.7743	1.7673
H12	2.1705	2.9398	2.7468	1.0910	3.4649	3.2384	3.0953	3.7537	2.5398	1.7743	3.7598		1.7685	4.3114	3.7632
H13	2.1745	2.9948	3.4662	1.0927	2.7594	2.5970	3.7575	4.3184	3.7567	1.7673	3.1058	1.7685		3.7632	2.5594
H14	2.1705	2.9398	2.7468	3.4649	1.0910	3.2384	3.0953	2.5398	3.7537	3.7598	1.7743	4.3114	3.7632		1.7685
H15	2.1745	2.9948	3.4662	2.7594	1.0927	2.5970	3.7575	3.7567	4.3184	3.1058	1.7673	3.7632	2.5594	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.454	C1	C3	H7	109.515
C1	C3	H8	111.278	C1	C3	H9	111.278
C1	C4	H10	109.943	C1	C4	H12	111.053
C1	C4	H13	111.275	C1	C5	H11	109.943
C1	C5	H14	111.053	C1	C5	H15	111.275
S2	C1	C3	105.225	S2	C1	C4	110.032
S2	C1	C5	110.032	C3	C1	C4	110.369
C3	C1	C5	110.369	C4	C1	C5	110.680
H7	C3	H8	108.112	H7	C3	H9	108.112
H8	C3	H9	108.438	H10	C4	H12	108.519
H10	C4	H13	107.781	H11	C5	H14	108.519
H11	C5	H15	107.781	H12	C4	H13	108.163
H14	C5	H15	108.163

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

using model chemistry: B1B95/6-31+G**

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	0.005
2	S	-0.022
3	C	-0.492
4	C	-0.535
5	C	-0.535
6	H	0.058
7	H	0.168
8	H	0.176
9	H	0.176
10	H	0.160
11	H	0.160
12	H	0.178
13	H	0.162
14	H	0.178
15	H	0.162

	x	y	z	Total
	1.642	-0.811	0.000	1.831
CHELPG
AIM
ESP

	x	y	z
x	11.099	0.087	0.000
y	0.087	9.639	0.000
z	0.000	0.000	9.606

<r²>	164.371
(<r²>)^1/2	12.821

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

using model chemistry: B1B95/6-31+G**

States and conformations

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