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	hartrees
Energy at 0K	-659.465053
Energy at 298.15K	-659.473557
Nuclear repulsion energy	320.304508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3412	3157	0.04
2	A	3409	3154	0.27
3	A	3397	3143	2.81
4	A	3382	3129	0.54
5	A	3267	3022	0.82
6	A	3248	3005	21.38
7	A	3196	2957	16.97
8	A	2480	2295	151.42
9	A	1634	1512	31.77
10	A	1633	1511	33.79
11	A	1608	1488	4.73
12	A	1593	1474	2.47
13	A	1588	1470	2.15
14	A	1561	1444	15.74
15	A	1308	1210	8.99
16	A	1287	1190	0.24
17	A	1200	1111	15.01
18	A	1090	1008	3.30
19	A	1016	940	16.03
20	A	983	909	20.68
21	A	948	877	5.27
22	A	861	796	17.82
23	A	838	775	4.26
24	A	793	733	16.45
25	A	768	710	4.63
26	A	542	501	34.09
27	A	470	435	21.73
28	A	457	423	7.48
29	A	424	392	12.20
30	A	403	373	35.85
31	A	260	241	4.46
32	A	226	209	1.74
33	A	158	146	0.56
34	A	125	116	0.72
35	A	97	90	1.23
36	A	56	52	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.323	0.099	0.112
H2	1.619	-0.211	1.007
H3	3.063	-0.706	-0.053
H4	2.838	1.043	0.373
C5	1.356	0.256	-1.046
H6	1.398	-0.500	-1.854
H7	1.181	1.279	-1.435
C8	-1.414	1.595	0.102
H9	-1.541	1.962	-0.934
H10	-2.391	1.450	0.600
H11	-0.752	2.256	0.692
S12	-0.498	-0.223	-0.002
O13	0.139	-0.537	1.519
O14	-1.519	-1.301	-0.691

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1808	1.1062	1.1064	1.5168	2.2540	2.2556	4.0256	4.4152	4.9281	3.8007	2.8421	2.6750	4.1669
H2	1.1808		1.8587	1.8611	2.1221	2.8842	2.8943	3.6446	4.2983	4.3595	3.4363	2.3451	1.5992	3.7298
H3	1.1062	1.8587		1.8144	2.1969	2.4613	3.0644	5.0366	5.3937	5.9012	4.8874	3.5943	3.3242	4.6639
H4	1.1064	1.8611	1.8144		2.1975	3.0684	2.4637	4.2968	4.6613	5.2501	3.8032	3.5883	3.3311	5.0603
C5	1.5168	2.1221	2.1969	2.1975		1.1077	1.1077	3.2842	3.3638	4.2633	3.3862	2.1817	2.9483	3.2887
H6	2.2540	2.8842	2.4613	3.0684	1.1077		1.8403	4.0158	3.9432	4.9177	4.3251	2.6655	3.6010	3.2407
H7	2.2556	2.8943	3.0644	2.4637	1.1077	1.8403		3.0333	2.8511	4.1152	3.0368	2.6706	3.6212	3.8076
C8	4.0256	3.6446	5.0366	4.2968	3.2842	4.0158	3.0333		1.1063	1.1060	1.1063	2.0386	2.9949	3.0041
H9	4.4152	4.2983	5.3937	4.6613	3.3638	3.9432	2.8511	1.1063		1.8271	1.8312	2.5947	3.8844	3.2723
H10	4.9281	4.3595	5.9012	5.2501	4.2633	4.9177	4.1152	1.1060	1.8271		1.8287	2.5969	3.3461	3.1610
H11	3.8007	3.4363	4.8874	3.8032	3.3862	4.3251	3.0368	1.1063	1.8312	1.8287		2.5869	3.0461	3.8923
S12	2.8421	2.3451	3.5943	3.5883	2.1817	2.6655	2.6706	2.0386	2.5947	2.5969	2.5869		1.6788	1.6361
O13	2.6750	1.5992	3.3242	3.3311	2.9483	3.6010	3.6212	2.9949	3.8844	3.3461	3.0461	1.6788		2.8662
O14	4.1669	3.7298	4.6639	5.0603	3.2887	3.2407	3.8076	3.0041	3.2723	3.1610	3.8923	1.6361	2.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.520	C1	C5	H7	117.664
C1	C5	S12	98.838	H2	C1	H3	108.682
H2	C1	H4	108.877	H2	C1	C5	103.047
H3	C1	H4	110.181	H3	C1	C5	112.824
H4	C1	C5	112.868	C5	S12	C8	102.136
C5	S12	O13	98.748	C5	S12	O14	118.246
H6	C5	H7	112.334	H6	C5	S12	103.376
H7	C5	S12	103.706	C8	S12	O13	106.943
C8	S12	O14	109.184	H9	C8	H10	111.360
H9	C8	H11	111.717	H9	C8	S12	107.454
H10	C8	H11	111.509	H10	C8	S12	107.613
H11	C8	S12	106.912	O13	S12	O14	119.676

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

using model chemistry: BLYP/STO-3G

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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Number	Element	Mulliken
1	C	-0.248
2	H	0.087
3	H	0.067
4	H	0.065
5	C	-0.177
6	H	0.072
7	H	0.067
8	C	-0.280
9	H	0.080
10	H	0.084
11	H	0.083
12	S	0.660
13	O	-0.273
14	O	-0.286

	x	y	z	Total
	-0.208	1.941	-0.946	2.169
CHELPG
AIM
ESP

	x	y	z
x	8.432	-0.197	-0.164
y	-0.197	5.980	0.076
z	-0.164	0.076	5.225

<r²>	220.335
(<r²>)^1/2	14.844

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

using model chemistry: BLYP/STO-3G

States and conformations

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