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	hartrees
Energy at 0K	-61.018116
Energy at 298.15K	-61.023122
Nuclear repulsion energy	114.565336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	3168	3.34
2	A	3248	3110	1.52
3	A	3134	3001	2.84
4	A	1627	1558	0.30
5	A	1443	1382	8.44
6	A	1241	1189	21.26
7	A	1177	1127	10.13
8	A	1013	970	0.12
9	A	992	950	12.98
10	A	836	800	58.81
11	A	750	718	19.72
12	A	601	576	35.72
13	A	514	492	7.45
14	A	293	280	21.51
15	A	261	250	16.27
16	A	3234	3097	0.92
17	A	1066	1021	11.33
18	A	950	909	72.96
19	A	905	867	13.05
20	A	858	822	38.07
21	A	725	694	83.28
22	A	370	354	0.55
23	A	187	179	0.01
24	A	162	155	1.68

Atom	x (Å)	y (Å)	z (Å)
S1	0.209	0.480	0.000
O2	0.584	1.220	1.420
O3	0.584	1.220	-1.420
C4	-1.487	-0.407	0.000
H5	-2.478	0.039	0.000
C6	-0.930	-1.652	0.000
H7	-1.448	-2.611	0.000
C8	0.584	-1.464	0.000
H9	1.120	-1.745	0.915
H10	1.120	-1.745	-0.915

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6444	1.6444	1.9145	2.7232	2.4178	3.5074	1.9809	2.5736	2.5736
O2	1.6444		2.8397	2.9928	3.5766	3.5440	4.5632	3.0369	3.0555	3.8125
O3	1.6444	2.8397		2.9928	3.5766	3.5440	4.5632	3.0369	3.8125	3.0555
C4	1.9145	2.9928	2.9928		1.0867	1.3639	2.2038	2.3258	3.0704	3.0704
H5	2.7232	3.5766	3.5766	1.0867		2.2926	2.8426	3.4116	4.1195	4.1195
C6	2.4178	3.5440	3.5440	1.3639	2.2926		1.0896	1.5261	2.2473	2.2473
H7	3.5074	4.5632	4.5632	2.2038	2.8426	1.0896		2.3336	2.8607	2.8607
C8	1.9809	3.0369	3.0369	2.3258	3.4116	1.5261	2.3336		1.0973	1.0973
H9	2.5736	3.0555	3.8125	3.0704	4.1195	2.2473	2.8607	1.0973		1.8308
H10	2.5736	3.8125	3.0555	3.0704	4.1195	2.2473	2.8607	1.0973	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	128.139	S1	C4	C6	93.519
S1	C8	C6	86.142	S1	C8	H9	110.123
S1	C8	H10	110.123	O2	S1	O3	119.413
O2	S1	C4	114.265	O2	S1	C8	113.471
O3	S1	C4	114.265	O3	S1	C8	113.471
C4	S1	C8	73.298	C4	C6	H7	127.494
C4	C6	C8	107.042	H5	C4	C6	138.342
C6	C8	H9	116.942	C6	C8	H10	116.942
H7	C6	C8	125.464	H9	C8	H10	113.073

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)

using model chemistry: B1B95/CEP-31G

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	S	0.547
2	O	-0.443
3	O	-0.443
4	C	-0.225
5	H	0.321
6	C	-0.180
7	H	0.309
8	C	-0.356
9	H	0.234
10	H	0.234

	x	y	z	Total
	-2.786	-6.521	0.000	7.091
CHELPG
AIM
ESP

	x	y	z
x	7.780	0.746	0.000
y	0.746	10.523	0.000
z	0.000	0.000	7.408

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2S (2H-Thiete-1,1-dioxide)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)