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	hartrees
Energy at 0K	-556.633603
Energy at 298.15K	-556.644294
HF Energy	-556.633603
Nuclear repulsion energy	245.043387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3011	22.73
2	A'	3104	2995	25.77
3	A'	3094	2986	36.19
4	A'	3034	2928	23.90
5	A'	3025	2920	34.72
6	A'	2689	2595	4.09
7	A'	1504	1452	7.69
8	A'	1490	1438	10.47
9	A'	1476	1425	0.25
10	A'	1419	1369	1.07
11	A'	1390	1341	11.93
12	A'	1254	1210	0.86
13	A'	1192	1150	42.92
14	A'	1053	1016	1.45
15	A'	940	907	0.51
16	A'	871	841	2.42
17	A'	825	797	1.29
18	A'	588	567	4.35
19	A'	383	370	0.76
20	A'	360	347	0.32
21	A'	289	278	0.40
22	A'	273	263	0.39
23	A"	3118	3010	21.72
24	A"	3113	3004	5.99
25	A"	3089	2982	0.81
26	A"	3021	2916	17.91
27	A"	1492	1439	9.28
28	A"	1472	1421	0.11
29	A"	1464	1413	0.00
30	A"	1391	1342	13.38
31	A"	1241	1198	3.05
32	A"	1043	1007	0.23
33	A"	961	928	0.01
34	A"	934	901	0.11
35	A"	392	379	0.32
36	A"	296	285	2.16
37	A"	271	262	0.14
38	A"	243	234	5.61
39	A"	202	195	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	-0.011	0.000
S2	-1.498	0.096	0.000
C3	0.831	1.438	0.000
C4	0.831	-0.732	1.255
C5	0.831	-0.732	-1.255
H6	-1.740	-1.228	0.000
H7	1.923	1.463	0.000
H8	0.480	1.972	-0.885
H9	0.480	1.972	0.885
H10	1.925	-0.759	1.277
H11	1.925	-0.759	-1.277
H12	0.480	-0.228	2.156
H13	0.471	-1.762	1.282
H14	0.480	-0.228	-2.156
H15	0.471	-1.762	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8526	1.5271	1.5250	1.5250	2.4190	2.1553	2.1758	2.1758	2.1599	2.1599	2.1705	2.1735	2.1705	2.1735
S2	1.8526		2.6880	2.7724	2.7724	1.3457	3.6843	2.8661	2.8661	3.7520	3.7520	2.9439	2.9961	2.9439	2.9961
C3	1.5271	2.6880		2.5076	2.5076	3.7035	1.0926	1.0913	1.0913	2.7670	2.7670	2.7471	3.4668	2.7471	3.4668
C4	1.5250	2.7724	2.5076		2.5109	2.9033	2.7548	3.4666	2.7521	1.0943	2.7589	1.0901	1.0916	3.4662	2.7621
C5	1.5250	2.7724	2.5076	2.5109		2.9033	2.7548	2.7521	3.4666	2.7589	1.0943	3.4662	2.7621	1.0901	1.0916
H6	2.4190	1.3457	3.7035	2.9033	2.9033		4.5451	3.9936	3.9936	3.9087	3.9087	3.2521	2.6111	3.2521	2.6111
H7	2.1553	3.6843	1.0926	2.7548	2.7548	4.5451		1.7677	1.7677	2.5631	2.5631	3.0966	3.7626	3.0966	3.7626
H8	2.1758	2.8661	1.0913	3.4666	2.7521	3.9936	1.7677		1.7697	3.7710	3.1145	3.7530	4.3178	2.5406	3.7558
H9	2.1758	2.8661	1.0913	2.7521	3.4666	3.9936	1.7677	1.7697		3.1145	3.7710	2.5406	3.7558	3.7530	4.3178
H10	2.1599	3.7520	2.7670	1.0943	2.7589	3.9087	2.5631	3.7710	3.1145		2.5545	1.7721	1.7662	3.7623	3.1095
H11	2.1599	3.7520	2.7670	2.7589	1.0943	3.9087	2.5631	3.1145	3.7710	2.5545		3.7623	3.1095	1.7721	1.7662
H12	2.1705	2.9439	2.7471	1.0901	3.4662	3.2521	3.0966	3.7530	2.5406	1.7721	3.7623		1.7663	4.3118	3.7650
H13	2.1735	2.9961	3.4668	1.0916	2.7621	2.6111	3.7626	4.3178	3.7558	1.7662	3.1095	1.7663		3.7650	2.5640
H14	2.1705	2.9439	2.7471	3.4662	1.0901	3.2521	3.0966	2.5406	3.7530	3.7623	1.7721	4.3118	3.7650		1.7663
H15	2.1735	2.9961	3.4668	2.7621	1.0916	2.6111	3.7626	3.7558	4.3178	3.1095	1.7662	3.7650	2.5640	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.012	C1	C3	H7	109.598
C1	C3	H8	111.310	C1	C3	H9	111.310
C1	C4	H10	110.013	C1	C4	H12	111.108
C1	C4	H13	111.257	C1	C5	H11	110.013
C1	C5	H14	111.108	C1	C5	H15	111.257
S2	C1	C3	104.967	S2	C1	C4	109.961
S2	C1	C5	109.961	C3	C1	C4	110.488
C3	C1	C5	110.488	C4	C1	C5	110.823
H7	C3	H8	108.080	H7	C3	H9	108.080
H8	C3	H9	108.351	H10	C4	H12	108.440
H10	C4	H13	107.801	H11	C5	H14	108.440
H11	C5	H15	107.801	H12	C4	H13	108.109
H14	C5	H15	108.109

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

using model chemistry: B3PW91/aug-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	1.279
2	S	-0.552
3	C	-0.955
4	C	-0.912
5	C	-0.912
6	H	0.060
7	H	0.182
8	H	0.230
9	H	0.230
10	H	0.202
11	H	0.202
12	H	0.246
13	H	0.228
14	H	0.246
15	H	0.228

	x	y	z	Total
	1.609	-0.691	0.000	1.751
CHELPG
AIM
ESP

	x	y	z
x	11.919	0.084	0.000
y	0.084	10.454	0.000
z	0.000	0.000	10.460

<r²>	164.573
(<r²>)^1/2	12.829

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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