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	hartrees
Energy at 0K	-556.432762
Energy at 298.15K	-556.443521
HF Energy	-556.139985
Nuclear repulsion energy	244.902438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3007	25.02
2	A'	3118	2992	29.73
3	A'	3109	2983	37.22
4	A'	3049	2925	23.44
5	A'	3041	2917	33.80
6	A'	2704	2595	5.63
7	A'	1526	1464	6.87
8	A'	1512	1450	9.51
9	A'	1499	1438	0.16
10	A'	1437	1379	0.78
11	A'	1409	1352	9.68
12	A'	1264	1213	0.66
13	A'	1206	1157	37.70
14	A'	1066	1023	1.38
15	A'	950	912	0.43
16	A'	877	841	2.85
17	A'	829	796	1.61
18	A'	590	566	4.27
19	A'	391	375	0.86
20	A'	365	350	0.22
21	A'	296	284	0.32
22	A'	280	269	0.51
23	A"	3133	3006	25.27
24	A"	3127	3000	5.61
25	A"	3104	2978	1.01
26	A"	3037	2913	17.51
27	A"	1513	1452	8.20
28	A"	1495	1435	0.13
29	A"	1488	1428	0.00
30	A"	1410	1353	10.00
31	A"	1251	1200	3.19
32	A"	1056	1013	0.11
33	A"	975	936	0.01
34	A"	943	904	0.06
35	A"	398	382	0.37
36	A"	301	289	1.83
37	A"	278	267	0.02
38	A"	245	235	5.06
39	A"	195	187	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.010	0.000
S2	-1.502	0.094	0.000
C3	0.833	1.441	0.000
C4	0.833	-0.732	1.256
C5	0.833	-0.732	-1.256
H6	-1.735	-1.227	0.000
H7	1.924	1.460	0.000
H8	0.484	1.973	-0.884
H9	0.484	1.973	0.884
H10	1.925	-0.757	1.273
H11	1.925	-0.757	-1.273
H12	0.485	-0.228	2.155
H13	0.474	-1.760	1.282
H14	0.485	-0.228	-2.155
H15	0.474	-1.760	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8541	1.5293	1.5273	1.5273	2.4134	2.1542	2.1750	2.1750	2.1590	2.1590	2.1702	2.1726	2.1702	2.1726
S2	1.8541		2.6953	2.7772	2.7772	1.3421	3.6877	2.8723	2.8723	3.7535	3.7535	2.9485	2.9973	2.9485	2.9973
C3	1.5293	2.6953		2.5094	2.5094	3.7029	1.0906	1.0892	1.0892	2.7644	2.7644	2.7474	3.4664	2.7474	3.4664
C4	1.5273	2.7772	2.5094		2.5121	2.9013	2.7518	3.4663	2.7524	1.0921	2.7548	1.0880	1.0896	3.4657	2.7616
C5	1.5273	2.7772	2.5094	2.5121		2.9013	2.7518	2.7524	3.4663	2.7548	1.0921	3.4657	2.7616	1.0880	1.0896
H6	2.4134	1.3421	3.7029	2.9013	2.9013		4.5395	3.9927	3.9927	3.9032	3.9032	3.2510	2.6083	3.2510	2.6083
H7	2.1542	3.6877	1.0906	2.7518	2.7518	4.5395		1.7656	1.7656	2.5569	2.5569	3.0925	3.7571	3.0925	3.7571
H8	2.1750	2.8723	1.0892	3.4663	2.7524	3.9927	1.7656		1.7673	3.7658	3.1115	3.7516	4.3154	2.5412	3.7540
H9	2.1750	2.8723	1.0892	2.7524	3.4663	3.9927	1.7656	1.7673		3.1115	3.7658	2.5412	3.7540	3.7516	4.3154
H10	2.1590	3.7535	2.7644	1.0921	2.7548	3.9032	2.5569	3.7658	3.1115		2.5460	1.7699	1.7642	3.7558	3.1046
H11	2.1590	3.7535	2.7644	2.7548	1.0921	3.9032	2.5569	3.1115	3.7658	2.5460		3.7558	3.1046	1.7699	1.7642
H12	2.1702	2.9485	2.7474	1.0880	3.4657	3.2510	3.0925	3.7516	2.5412	1.7699	3.7558		1.7638	4.3100	3.7629
H13	2.1726	2.9973	3.4664	1.0896	2.7616	2.6083	3.7571	4.3154	3.7540	1.7642	3.1046	1.7638		3.7629	2.5633
H14	2.1702	2.9485	2.7474	3.4657	1.0880	3.2510	3.0925	2.5412	3.7516	3.7558	1.7699	4.3100	3.7629		1.7638
H15	2.1726	2.9973	3.4664	2.7616	1.0896	2.6083	3.7571	3.7540	4.3154	3.1046	1.7642	3.7629	2.5633	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.763	C1	C3	H7	109.486
C1	C3	H8	111.217	C1	C3	H9	111.217
C1	C4	H10	109.902	C1	C4	H12	111.036
C1	C4	H13	111.140	C1	C5	H11	109.902
C1	C5	H14	111.036	C1	C5	H15	111.140
S2	C1	C3	105.215	S2	C1	C4	110.059
S2	C1	C5	110.059	C3	C1	C4	110.364
C3	C1	C5	110.364	C4	C1	C5	110.649
H7	C3	H8	108.190	H7	C3	H9	108.190
H8	C3	H9	108.441	H10	C4	H12	108.552
H10	C4	H13	107.924	H11	C5	H14	108.552
H11	C5	H15	107.924	H12	C4	H13	108.189
H14	C5	H15	108.189

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.043
2	S	-0.179
3	C	-0.325
4	C	-0.311
5	C	-0.311
6	H	0.088
7	H	0.105
8	H	0.118
9	H	0.118
10	H	0.102
11	H	0.102
12	H	0.118
13	H	0.107
14	H	0.118
15	H	0.107

	x	y	z	Total
	1.502	-0.699	0.000	1.656
CHELPG
AIM
ESP

<r²>	165.067
(<r²>)^1/2	12.848

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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