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	hartrees
Energy at 0K	-667.584864
Energy at 298.15K	-667.594827
Nuclear repulsion energy	348.249249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3089	0.63
2	A	3193	3081	0.88
3	A	3162	3051	4.70
4	A	3142	3032	6.81
5	A	3131	3021	7.08
6	A	3076	2968	4.26
7	A	3071	2964	1.53
8	A	3056	2949	16.90
9	A	1473	1422	7.30
10	A	1465	1414	9.73
11	A	1431	1381	7.38
12	A	1422	1372	3.29
13	A	1418	1368	5.97
14	A	1387	1338	1.16
15	A	1307	1262	60.04
16	A	1297	1252	96.50
17	A	1269	1225	53.31
18	A	1241	1198	7.86
19	A	1108	1069	140.59
20	A	1083	1045	2.18
21	A	1039	1002	8.99
22	A	984	949	2.44
23	A	942	909	38.26
24	A	929	896	1.72
25	A	784	756	48.81
26	A	708	683	34.11
27	A	631	609	13.25
28	A	471	455	19.84
29	A	426	411	30.29
30	A	384	370	8.46
31	A	299	289	1.07
32	A	276	266	1.33
33	A	218	210	2.11
34	A	200	193	1.10
35	A	177	171	0.28
36	A	84	81	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	2.285	0.173	0.038
H2	2.258	-0.036	1.117
H3	3.238	-0.199	-0.368
H4	2.268	1.265	-0.105
C5	1.125	-0.512	-0.659
H6	1.172	-1.609	-0.569
H7	1.036	-0.269	-1.729
C8	-0.827	1.567	-0.348
H9	-0.868	1.667	-1.440
H10	-1.810	1.784	0.092
H11	-0.062	2.215	0.098
S12	-0.497	-0.154	0.081
O13	-0.353	-0.228	1.557
O14	-1.495	-0.988	-0.630

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0993	1.1006	1.1010	1.5169	2.1868	2.2082	3.4312	3.7892	4.4002	3.1111	2.8011	3.0700	4.0102
H2	1.0993		1.7864	1.7845	2.1596	2.5486	3.1056	3.7721	4.3829	4.5723	3.3888	2.9453	2.6546	4.2475
H3	1.1006	1.7864		1.7753	2.1560	2.5089	2.5893	4.4317	4.6359	5.4424	4.1149	3.7618	4.0740	4.8053
H4	1.1010	1.7845	1.7753		2.1842	3.1103	2.5509	3.1192	3.4323	4.1155	2.5246	3.1132	3.4436	4.4174
C5	1.5169	2.1596	2.1560	2.1842		1.1017	1.1008	2.8680	3.0545	3.8005	3.0684	1.8179	2.6780	2.6627
H6	2.1868	2.5486	2.5089	3.1103	1.1017		1.7772	3.7590	3.9567	4.5651	4.0729	2.3078	2.9585	2.7392
H7	2.2082	3.1056	2.5893	2.5509	1.1008	1.7772		2.9578	2.7314	3.9534	3.2732	2.3749	3.5673	2.8519
C8	3.4312	3.7721	4.4317	3.1192	2.8680	3.7590	2.9578		1.0974	1.0983	1.0972	1.8036	2.6591	2.6559
H9	3.7892	4.3829	4.6359	3.4323	3.0545	3.9567	2.7314	1.0974		1.8017	1.8207	2.4017	3.5826	2.8465
H10	4.4002	4.5723	5.4424	4.1155	3.8005	4.5651	3.9534	1.0983	1.8017		1.7998	2.3406	2.8833	2.8819
H11	3.1111	3.3888	4.1149	2.5246	3.0684	4.0729	3.2732	1.0972	1.8207	1.7998		2.4081	2.8594	3.5836
S12	2.8011	2.9453	3.7618	3.1132	1.8179	2.3078	2.3749	1.8036	2.4017	2.3406	2.4081		1.4842	1.4826
O13	3.0700	2.6546	4.0740	3.4436	2.6780	2.9585	3.5673	2.6591	3.5826	2.8833	2.8594	1.4842		2.5811
O14	4.0102	4.2475	4.8053	4.4174	2.6627	2.7392	2.8519	2.6559	2.8465	2.8819	3.5836	1.4826	2.5811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.282	C1	C5	H7	114.094
C1	C5	S12	113.970	H2	C1	H3	108.587
H2	C1	H4	108.396	H2	C1	C5	110.257
H3	C1	H4	107.485	H3	C1	C5	109.892
H4	C1	C5	112.119	C5	S12	C8	104.734
C5	S12	O13	107.963	C5	S12	O14	107.124
H6	C5	H7	107.592	H6	C5	S12	101.634
H7	C5	S12	106.303	C8	S12	O13	107.556
C8	S12	O14	107.441	H9	C8	H10	110.282
H9	C8	H11	112.122	H9	C8	S12	109.335
H10	C8	H11	110.126	H10	C8	S12	104.905
H11	C8	S12	109.820	O13	S12	O14	120.917

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: B3PW91/cc-pVDZ

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	-0.092
2	H	0.081
3	H	0.060
4	H	0.054
5	C	-0.215
6	H	0.099
7	H	0.078
8	C	-0.189
9	H	0.087
10	H	0.108
11	H	0.087
12	S	0.775
13	O	-0.465
14	O	-0.469

	x	y	z	Total
	2.866	2.775	-2.227	4.569
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	193.742
(<r²>)^1/2	13.919

All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)