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	hartrees
Energy at 0K	-665.595186
Energy at 298.15K
Nuclear repulsion energy	356.326116

Atom	x (Å)	y (Å)	z (Å)
C1	2.272	0.186	0.062
H2	2.270	0.001	1.126
H3	3.203	-0.182	-0.350
H4	2.242	1.256	-0.103
C5	1.108	-0.526	-0.613
H6	1.175	-1.599	-0.488
H7	1.049	-0.321	-1.673
C8	-0.784	1.557	-0.295
H9	-0.750	1.711	-1.363
H10	-1.777	1.767	0.078
H11	-0.061	2.171	0.219
S12	-0.495	-0.153	0.068
O13	-0.428	-0.294	1.484
O14	-1.449	-0.915	-0.666

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0804	1.0825	1.0827	1.5219	2.1663	2.1825	3.3688	3.6728	4.3466	3.0675	2.7874	3.0897	3.9484
H2	1.0804		1.7558	1.7568	2.1566	2.5229	3.0711	3.7107	4.2710	4.5382	3.3118	2.9644	2.7379	4.2288
H3	1.0825	1.7558		1.7471	2.1390	2.4777	2.5318	4.3506	4.4988	5.3647	4.0642	3.7213	4.0697	4.7202
H4	1.0827	1.7568	1.7471		2.1724	3.0721	2.5250	3.0474	3.2787	4.0554	2.4995	3.0827	3.4716	4.3192
C5	1.5219	2.1566	2.1390	2.1724		1.0828	1.0818	2.8322	3.0032	3.7490	3.0549	1.7808	2.6099	2.5875
H6	2.1663	2.5229	2.4777	3.0721	1.0828		1.7478	3.7203	3.9280	4.5127	4.0304	2.2782	2.8574	2.7180
H7	2.1825	3.0711	2.5318	2.5250	1.0818	1.7478		2.9647	2.7318	3.9254	3.3202	2.3328	3.4861	2.7586
C8	3.3688	3.7107	4.3506	3.0474	2.8322	3.7203	2.9647		1.0796	1.0805	1.0786	1.7716	2.5919	2.5867
H9	3.6728	4.2710	4.4988	3.2787	3.0032	3.9280	2.7318	1.0796		1.7694	1.7856	2.3629	3.4968	2.8051
H10	4.3466	4.5382	5.3647	4.0554	3.7490	4.5127	3.9254	1.0805	1.7694		1.7683	2.3081	2.8362	2.8018
H11	3.0675	3.3118	4.0642	2.4995	3.0549	4.0304	3.3202	1.0786	1.7856	1.7683		2.3686	2.7950	3.4975
S12	2.7874	2.9644	3.7213	3.0827	1.7808	2.2782	2.3328	1.7716	2.3629	2.3081	2.3686		1.4252	1.4248
O13	3.0897	2.7379	4.0697	3.4716	2.6099	2.8574	3.4861	2.5919	3.4968	2.8362	2.7950	1.4252		2.4596
O14	3.9484	4.2288	4.7202	4.3192	2.5875	2.7180	2.7586	2.5867	2.8051	2.8018	3.4975	1.4248	2.4596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.433	C1	C5	H7	112.815
C1	C5	S12	114.902	H2	C1	H3	108.543
H2	C1	H4	108.609	H2	C1	C5	110.793
H3	C1	H4	107.586	H3	C1	C5	109.268
H4	C1	C5	111.933	C5	S12	C8	105.740
C5	S12	O13	108.480	C5	S12	O14	107.118
H6	C5	H7	107.689	H6	C5	S12	102.679
H7	C5	S12	106.595	C8	S12	O13	107.856
C8	S12	O14	107.556	H9	C8	H10	109.991
H9	C8	H11	111.662	H9	C8	S12	109.539
H10	C8	H11	109.968	H10	C8	S12	105.475
H11	C8	S12	110.021	O13	S12	O14	119.318

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.309	-0.113	-0.163
2	H	0.134	0.050	0.065
3	H	0.119	0.061	0.075
4	H	0.094	0.032	0.050
5	C	-0.224	-0.093	-0.098
6	H	0.133	0.090	0.096
7	H	0.127	0.049	0.060
8	C	-0.312	-0.453	-0.601
9	H	0.117	0.144	0.190
10	H	0.140	0.183	0.227
11	H	0.120	0.142	0.185
12	S	0.988	1.157	1.122
13	O	-0.565	-0.612	-0.590
14	O	-0.562	-0.637	-0.619

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

using model chemistry: HF/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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	x	y	z	Total
	3.361	3.112	-2.245	5.101
CHELPG
AIM
ESP	3.387	3.161	-2.245	5.148

	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>	188.506
(<r²>)^1/2	13.730

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

using model chemistry: HF/cc-pVTZ

States and conformations

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