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	hartrees
Energy at 0K	-553.906347
Energy at 298.15K	-553.917266
HF Energy	-553.906347
Nuclear repulsion energy	244.416216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3001	18.94
2	A'	3147	2988	18.87
3	A'	3135	2977	32.49
4	A'	3071	2916	14.13
5	A'	3062	2908	24.74
6	A'	2722	2584	15.88
7	A'	1577	1497	13.67
8	A'	1563	1484	15.06
9	A'	1548	1470	1.11
10	A'	1478	1404	3.91
11	A'	1449	1376	24.72
12	A'	1283	1218	1.85
13	A'	1240	1177	51.04
14	A'	1096	1041	2.24
15	A'	971	922	3.86
16	A'	911	866	3.90
17	A'	837	795	1.26
18	A'	600	569	4.27
19	A'	394	374	0.90
20	A'	372	353	0.39
21	A'	301	286	0.61
22	A'	284	270	0.60
23	A"	3159	3000	18.98
24	A"	3153	2994	3.88
25	A"	3130	2972	0.46
26	A"	3059	2905	13.05
27	A"	1566	1487	12.75
28	A"	1545	1467	0.74
29	A"	1537	1460	0.02
30	A"	1452	1379	21.22
31	A"	1270	1206	7.53
32	A"	1084	1029	0.01
33	A"	1011	960	0.02
34	A"	961	912	1.24
35	A"	402	382	0.33
36	A"	311	295	4.77
37	A"	287	273	0.14
38	A"	275	261	14.13
39	A"	236	224	5.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.009	0.000
S2	-1.503	0.088	0.000
C3	0.836	1.447	0.000
C4	0.836	-0.730	1.261
C5	0.836	-0.730	-1.261
H6	-1.716	-1.241	0.000
H7	1.931	1.453	0.000
H8	0.483	1.977	-0.891
H9	0.483	1.977	0.891
H10	1.933	-0.739	1.272
H11	1.933	-0.739	-1.272
H12	0.475	-0.222	2.159
H13	0.483	-1.767	1.280
H14	0.475	-0.222	-2.159
H15	0.483	-1.767	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8470	1.5378	1.5341	1.5341	2.3980	2.1601	2.1811	2.1811	2.1644	2.1644	2.1738	2.1791	2.1738	2.1791
S2	1.8470		2.7052	2.7801	2.7801	1.3460	3.6960	2.8820	2.8820	3.7561	3.7561	2.9445	3.0040	2.9445	3.0040
C3	1.5378	2.7052		2.5158	2.5158	3.7065	1.0957	1.0948	1.0948	2.7571	2.7571	2.7531	3.4774	2.7531	3.4774
C4	1.5341	2.7801	2.5158		2.5211	2.8917	2.7487	3.4757	2.7550	1.0971	2.7600	1.0936	1.0954	3.4761	2.7662
C5	1.5341	2.7801	2.5158	2.5211		2.8917	2.7487	2.7550	3.4757	2.7600	1.0971	3.4761	2.7662	1.0936	1.0954
H6	2.3980	1.3460	3.7065	2.8917	2.8917		4.5346	3.9981	3.9981	3.8967	3.8967	3.2402	2.5982	3.2402	2.5982
H7	2.1601	3.6960	1.0957	2.7487	2.7487	4.5346		1.7794	1.7794	2.5345	2.5345	3.0970	3.7554	3.0970	3.7554
H8	2.1811	2.8820	1.0948	3.4757	2.7550	3.9981	1.7794		1.7812	3.7626	3.1025	3.7601	4.3275	2.5390	3.7642
H9	2.1811	2.8820	1.0948	2.7550	3.4757	3.9981	1.7794	1.7812		3.1025	3.7626	2.5390	3.7642	3.7601	4.3275
H10	2.1644	3.7561	2.7571	1.0971	2.7600	3.8967	2.5345	3.7626	3.1025		2.5442	1.7834	1.7770	3.7640	3.1095
H11	2.1644	3.7561	2.7571	2.7600	1.0971	3.8967	2.5345	3.1025	3.7626	2.5442		3.7640	3.1095	1.7834	1.7770
H12	2.1738	2.9445	2.7531	1.0936	3.4761	3.2402	3.0970	3.7601	2.5390	1.7834	3.7640		1.7777	4.3185	3.7698
H13	2.1791	3.0040	3.4774	1.0954	2.7662	2.5982	3.7554	4.3275	3.7642	1.7770	3.1095	1.7777		3.7698	2.5592
H14	2.1738	2.9445	2.7531	3.4761	1.0936	3.2402	3.0970	2.5390	3.7601	3.7640	1.7834	4.3185	3.7698		1.7777
H15	2.1791	3.0040	3.4774	2.7662	1.0954	2.5982	3.7554	3.7642	4.3275	3.1095	1.7770	3.7698	2.5592	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.089	C1	C3	H7	109.067
C1	C3	H8	110.771	C1	C3	H9	110.771
C1	C4	H10	109.563	C1	C4	H12	110.516
C1	C4	H13	110.824	C1	C5	H11	109.563
C1	C5	H14	110.516	C1	C5	H15	110.824
S2	C1	C3	105.751	S2	C1	C4	110.278
S2	C1	C5	110.278	C3	C1	C4	109.964
C3	C1	C5	109.964	C4	C1	C5	110.504
H7	C3	H8	108.650	H7	C3	H9	108.650
H8	C3	H9	108.879	H10	C4	H12	108.993
H10	C4	H13	108.291	H11	C5	H14	108.993
H11	C5	H15	108.291	H12	C4	H13	108.600
H14	C5	H15	108.600

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

using model chemistry: mPW1PW91/3-21G*

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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Number	Element	Mulliken
1	C	-0.341
2	S	-0.047
3	C	-0.590
4	C	-0.573
5	C	-0.573
6	H	0.130
7	H	0.221
8	H	0.229
9	H	0.229
10	H	0.214
11	H	0.214
12	H	0.231
13	H	0.212
14	H	0.231
15	H	0.212

	x	y	z	Total
	1.686	-0.873	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	9.301	0.161	0.000
y	0.161	8.025	0.000
z	0.000	0.000	7.204

<r²>	164.962
(<r²>)^1/2	12.844

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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