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	hartrees
Energy at 0K	-553.381166
Energy at 298.15K	-553.392043
HF Energy	-553.233367
Nuclear repulsion energy	241.523494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3007	18.46
2	A'	3141	2990	19.85
3	A'	3130	2980	32.60
4	A'	3074	2926	18.42
5	A'	3066	2919	23.64
6	A'	2466	2348	37.47
7	A'	1595	1519	10.15
8	A'	1583	1507	12.20
9	A'	1570	1495	0.74
10	A'	1497	1425	1.41
11	A'	1471	1401	17.74
12	A'	1291	1229	2.46
13	A'	1246	1187	55.06
14	A'	1102	1049	1.27
15	A'	969	923	2.14
16	A'	863	821	5.82
17	A'	822	783	3.43
18	A'	568	541	8.00
19	A'	397	378	1.12
20	A'	366	348	0.76
21	A'	302	288	0.37
22	A'	287	274	1.44
23	A"	3158	3007	24.32
24	A"	3153	3002	1.66
25	A"	3125	2975	0.68
26	A"	3062	2915	11.19
27	A"	1585	1509	8.93
28	A"	1568	1492	0.74
29	A"	1561	1486	0.01
30	A"	1473	1403	13.62
31	A"	1284	1222	8.14
32	A"	1094	1041	0.05
33	A"	1030	980	0.02
34	A"	962	915	0.63
35	A"	402	383	0.34
36	A"	304	289	1.89
37	A"	289	275	0.01
38	A"	261	249	5.67
39	A"	226	215	20.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.005	0.000
S2	-1.541	0.085	0.000
C3	0.852	1.459	0.000
C4	0.852	-0.732	1.268
C5	0.852	-0.732	-1.268
H6	-1.748	-1.273	0.000
H7	1.947	1.481	0.000
H8	0.491	1.981	-0.889
H9	0.491	1.981	0.889
H10	1.948	-0.750	1.291
H11	1.948	-0.750	-1.291
H12	0.486	-0.221	2.161
H13	0.492	-1.765	1.282
H14	0.486	-0.221	-2.161
H15	0.492	-1.765	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9242	1.5380	1.5354	1.5354	2.4778	2.1592	2.1796	2.1796	2.1628	2.1628	2.1742	2.1801	2.1742	2.1801
S2	1.9242		2.7595	2.8292	2.8292	1.3740	3.7572	2.9181	2.9181	3.8132	3.8132	2.9788	3.0332	2.9788	3.0332
C3	1.5380	2.7595		2.5310	2.5310	3.7715	1.0951	1.0931	1.0931	2.7830	2.7830	2.7614	3.4879	2.7614	3.4879
C4	1.5354	2.8292	2.5310		2.5356	2.9432	2.7753	3.4852	2.7635	1.0962	2.7837	1.0922	1.0942	3.4859	2.7750
C5	1.5354	2.8292	2.5310	2.5356		2.9432	2.7753	2.7635	3.4852	2.7837	1.0962	3.4859	2.7750	1.0922	1.0942
H6	2.4778	1.3740	3.7715	2.9432	2.9432		4.6086	4.0492	4.0492	3.9501	3.9501	3.2814	2.6274	3.2814	2.6274
H7	2.1592	3.7572	1.0951	2.7753	2.7753	4.6086		1.7784	1.7784	2.5773	2.5773	3.1147	3.7812	3.1147	3.7812
H8	2.1796	2.9181	1.0931	3.4852	2.7635	4.0492	1.7784		1.7786	3.7866	3.1218	3.7624	4.3303	2.5434	3.7670
H9	2.1796	2.9181	1.0931	2.7635	3.4852	4.0492	1.7784	1.7786		3.1218	3.7866	2.5434	3.7670	3.7624	4.3303
H10	2.1628	3.8132	2.7830	1.0962	2.7837	3.9501	2.5773	3.7866	3.1218		2.5823	1.7815	1.7753	3.7860	3.1265
H11	2.1628	3.8132	2.7830	2.7837	1.0962	3.9501	2.5773	3.1218	3.7866	2.5823		3.7860	3.1265	1.7815	1.7753
H12	2.1742	2.9788	2.7614	1.0922	3.4859	3.2814	3.1147	3.7624	2.5434	1.7815	3.7860		1.7762	4.3219	3.7736
H13	2.1801	3.0332	3.4879	1.0942	2.7750	2.6274	3.7812	4.3303	3.7670	1.7753	3.1265	1.7762		3.7736	2.5649
H14	2.1742	2.9788	2.7614	3.4859	1.0922	3.2814	3.1147	2.5434	3.7624	3.7860	1.7815	4.3219	3.7736		1.7762
H15	2.1801	3.0332	3.4879	2.7750	1.0942	2.6274	3.7812	3.7670	4.3303	3.1265	1.7753	3.7736	2.5649	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.960	C1	C3	H7	109.011
C1	C3	H8	110.726	C1	C3	H9	110.726
C1	C4	H10	109.408	C1	C4	H12	110.545
C1	C4	H13	110.889	C1	C5	H11	109.408
C1	C5	H14	110.545	C1	C5	H15	110.889
S2	C1	C3	105.152	S2	C1	C4	109.212
S2	C1	C5	109.212	C3	C1	C4	110.871
C3	C1	C5	110.871	C4	C1	C5	111.317
H7	C3	H8	108.723	H7	C3	H9	108.723
H8	C3	H9	108.883	H10	C4	H12	108.996
H10	C4	H13	108.291	H11	C5	H14	108.996
H11	C5	H15	108.291	H12	C4	H13	108.659
H14	C5	H15	108.659

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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