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	hartrees
Energy at 0K	-630.524547
Energy at 298.15K	-630.536151
HF Energy	-629.605635
Nuclear repulsion energy	331.606868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3009	8.69
2	A	3200	3003	10.92
3	A	3192	2996	35.42
4	A	3191	2994	5.54
5	A	3182	2986	4.83
6	A	3178	2982	1.97
7	A	3137	2944	3.68
8	A	3130	2937	10.20
9	A	3114	2922	15.56
10	A	3110	2918	12.80
11	A	1569	1472	4.02
12	A	1566	1469	9.40
13	A	1561	1465	2.29
14	A	1558	1462	12.46
15	A	1537	1442	12.12
16	A	1524	1430	5.03
17	A	1478	1387	6.62
18	A	1469	1379	8.07
19	A	1380	1295	0.51
20	A	1355	1272	2.43
21	A	1316	1235	1.36
22	A	1298	1218	0.57
23	A	1135	1065	11.37
24	A	1117	1048	43.77
25	A	1107	1038	5.85
26	A	1094	1026	73.88
27	A	1068	1002	7.03
28	A	1029	965	3.93
29	A	1016	953	9.71
30	A	824	773	9.73
31	A	789	740	10.63
32	A	732	687	18.31
33	A	650	610	5.80
34	A	484	454	7.23
35	A	383	359	1.76
36	A	320	300	4.62
37	A	297	279	1.69
38	A	236	221	1.52
39	A	222	208	7.33
40	A	207	194	5.21
41	A	131	123	2.85
42	A	67	63	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.405	1.492	0.550
H2	2.050	2.340	0.302
H3	0.585	1.863	1.171
H4	1.983	0.768	1.130
C5	-2.244	0.653	-0.093
H6	-2.578	0.221	-1.042
H7	-3.124	0.792	0.541
H8	-1.821	1.641	-0.297
C9	-1.243	-0.260	0.607
H10	-1.708	-1.205	0.902
H11	-0.823	0.191	1.510
C12	0.899	0.833	-0.726
H13	0.192	1.461	-1.278
S14	0.131	-0.787	-0.449
O15	1.064	-1.548	0.452
H16	1.734	0.608	-1.395

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0938	1.0936	1.0926	3.7992	4.4741	4.5826	3.3390	3.1759	4.1341	2.7523	1.5226	2.1942	2.7958	3.0608	2.1621
H2	1.0938		1.7689	1.7780	4.6303	5.2646	5.4055	3.9790	4.2068	5.2010	3.7850	2.1566	2.5923	3.7449	4.0138	2.4452
H3	1.0936	1.7689		1.7760	3.3268	4.1954	3.9114	2.8274	2.8582	3.8401	2.2114	2.1811	2.5126	3.1393	3.5192	3.0795
H4	1.0926	1.7780	1.7760		4.4015	5.0810	5.1400	4.1552	3.4257	4.1912	2.8888	2.1500	3.0798	2.8878	2.5821	2.5426
C5	3.7992	4.6303	3.3268	4.4015		1.0945	1.0934	1.0937	1.5248	2.1749	2.1916	3.2106	2.8261	2.8000	4.0109	4.1861
H6	4.4741	5.2646	4.1954	5.0810	1.0945		1.7688	1.7734	2.1750	2.5628	3.0973	3.5445	3.0440	2.9507	4.3161	4.3443
H7	4.5826	5.4055	3.9114	5.1400	1.0934	1.7688		1.7662	2.1554	2.4741	2.5676	4.2172	3.8400	3.7502	4.7981	5.2328
H8	3.3390	3.9790	2.8274	4.1552	1.0937	1.7734	1.7662		2.1825	3.0902	2.5221	2.8695	2.2461	3.1192	4.3655	3.8620
C9	3.1759	4.2068	2.8582	3.4257	1.5248	2.1750	2.1554	2.1825		1.0939	1.0939	2.7491	2.9277	1.8111	2.6474	3.6915
H10	4.1341	5.2010	3.8401	4.1912	2.1749	2.5628	2.4741	3.0902	1.0939		1.7621	3.6877	3.9330	2.3197	2.8297	4.5183
H11	2.7523	3.7850	2.2114	2.8888	2.1916	3.0973	2.5676	2.5221	1.0939	1.7621		2.8934	3.2265	2.3883	2.7763	3.8925
C12	1.5226	2.1566	2.1811	2.1500	3.2106	3.5445	4.2172	2.8695	2.7491	3.6877	2.8934		1.0951	1.8143	2.6617	1.0943
H13	2.1942	2.5923	2.5126	3.0798	2.8261	3.0440	3.8400	2.2461	2.9277	3.9330	3.2265	1.0951		2.3972	3.5791	1.7670
S14	2.7958	3.7449	3.1393	2.8878	2.8000	2.9507	3.7502	3.1192	1.8111	2.3197	2.3883	1.8143	2.3972		1.5039	2.3267
O15	3.0608	4.0138	3.5192	2.5821	4.0109	4.3161	4.7981	4.3655	2.6474	2.8297	2.7763	2.6617	3.5791	1.5039		2.9172
H16	2.1621	2.4452	3.0795	2.5426	4.1861	4.3443	5.2328	3.8620	3.6915	4.5183	3.8925	1.0943	1.7670	2.3267	2.9172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.887	C1	C12	S14	113.540
C1	C12	H16	110.355	H2	C1	H3	107.938
H2	C1	H4	108.828	H2	C1	C12	109.950
H3	C1	H4	108.650	H3	C1	C12	111.915
H4	C1	C12	109.494	C5	C9	H10	111.242
C5	C9	H11	112.591	C5	C9	S14	113.871
H6	C5	H7	107.889	H6	C5	H8	108.286
H6	C5	C9	111.211	H7	C5	H8	107.713
H7	C5	C9	109.724	H8	C5	C9	111.870
C9	S14	C12	98.626	C9	S14	O15	105.620
H10	C9	H11	107.297	H10	C9	S14	103.191
H11	C9	S14	108.042	C12	S14	O15	106.298
H13	C12	S14	108.417	H13	C12	H16	107.616
S14	C12	H16	103.460

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: MP3=FULL/6-31G*

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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All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)