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	hartrees
Energy at 0K	-630.630233
Energy at 298.15K	-630.641805
HF Energy	-629.629401
Nuclear repulsion energy	331.360996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3017	12.06
2	A	3233	3012	11.46
3	A	3223	3003	22.59
4	A	3222	3002	19.98
5	A	3214	2994	7.10
6	A	3210	2990	2.28
7	A	3168	2952	4.37
8	A	3158	2942	12.55
9	A	3139	2924	20.42
10	A	3135	2921	17.35
11	A	1557	1451	1.99
12	A	1555	1449	8.53
13	A	1552	1446	1.51
14	A	1550	1444	12.22
15	A	1523	1419	8.35
16	A	1509	1406	5.57
17	A	1474	1373	5.20
18	A	1465	1365	5.00
19	A	1377	1283	0.01
20	A	1352	1259	3.12
21	A	1308	1219	1.22
22	A	1292	1204	0.49
23	A	1129	1052	11.21
24	A	1108	1032	11.75
25	A	1099	1024	5.66
26	A	1070	997	87.07
27	A	1058	986	38.89
28	A	1024	954	6.87
29	A	1008	939	20.82
30	A	815	759	6.96
31	A	782	729	8.45
32	A	727	677	14.06
33	A	646	602	4.60
34	A	477	444	8.09
35	A	382	356	1.96
36	A	319	297	5.86
37	A	289	269	1.66
38	A	227	212	1.74
39	A	211	197	5.49
40	A	206	192	6.92
41	A	127	118	3.30
42	A	70	65	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.391	1.509	0.548
H2	2.024	2.356	0.291
H3	0.561	1.883	1.145
H4	1.968	0.813	1.151
C5	-2.239	0.657	-0.098
H6	-2.571	0.231	-1.044
H7	-3.114	0.795	0.532
H8	-1.815	1.640	-0.295
C9	-1.245	-0.261	0.603
H10	-1.712	-1.201	0.890
H11	-0.827	0.186	1.503
C12	0.912	0.824	-0.724
H13	0.217	1.437	-1.296
S14	0.132	-0.792	-0.449
O15	1.060	-1.554	0.463
H16	1.755	0.591	-1.372

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0879	1.0881	1.0872	3.7836	4.4564	4.5612	3.3174	3.1751	4.1334	2.7533	1.5225	2.1878	2.8061	3.0823	2.1600
H2	1.0879		1.7588	1.7671	4.6050	5.2350	5.3754	3.9489	4.1984	5.1924	3.7821	2.1478	2.5749	3.7463	4.0305	2.4402
H3	1.0881	1.7588		1.7675	3.2995	4.1625	3.8816	2.7893	2.8547	3.8389	2.2212	2.1771	2.5059	3.1431	3.5389	3.0715
H4	1.0872	1.7671	1.7675		4.3912	5.0752	5.1200	4.1338	3.4317	4.2029	2.8862	2.1524	3.0738	2.9166	2.6271	2.5421
C5	3.7836	4.6050	3.2995	4.3912		1.0888	1.0876	1.0880	1.5237	2.1693	2.1861	3.2169	2.8414	2.8010	4.0105	4.1929
H6	4.4564	5.2350	4.1625	5.0752	1.0888		1.7595	1.7649	2.1704	2.5552	3.0869	3.5475	3.0476	2.9511	4.3173	4.3535
H7	4.5612	5.3754	3.8816	5.1200	1.0876	1.7595		1.7567	2.1480	2.4651	2.5582	4.2181	3.8538	3.7444	4.7899	5.2327
H8	3.3174	3.9489	2.7893	4.1338	1.0880	1.7649	1.7567		2.1779	3.0796	2.5147	2.8790	2.2743	3.1195	4.3635	3.8743
C9	3.1751	4.1984	2.8547	3.4317	1.5237	2.1704	2.1480	2.1779		1.0882	1.0885	2.7550	2.9369	1.8121	2.6462	3.6912
H10	4.1334	5.1924	3.8389	4.2029	2.1693	2.5552	2.4651	3.0796	1.0882		1.7552	3.6866	3.9318	2.3150	2.8264	4.5108
H11	2.7533	3.7821	2.2212	2.8862	2.1861	3.0869	2.5582	2.5147	1.0885	1.7552		2.8972	3.2392	2.3845	2.7692	3.8858
C12	1.5225	2.1478	2.1771	2.1524	3.2169	3.5475	4.2181	2.8790	2.7550	3.6866	2.8972		1.0896	1.8157	2.6620	1.0887
H13	2.1878	2.5749	2.5059	3.0738	2.8414	3.0476	3.8538	2.2743	2.9369	3.9318	3.2392	1.0896		2.3868	3.5712	1.7579
S14	2.8061	3.7463	3.1431	2.9166	2.8010	2.9511	3.7444	3.1195	1.8121	2.3150	2.3845	1.8157	2.3868		1.5070	2.3237
O15	3.0823	4.0305	3.5389	2.6271	4.0105	4.3173	4.7899	4.3635	2.6462	2.8264	2.7692	2.6620	3.5712	1.5070		2.9070
H16	2.1600	2.4402	3.0715	2.5421	4.1929	4.3535	5.2327	3.8743	3.6912	4.5108	3.8858	1.0887	1.7579	2.3237	2.9070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	112.717	C1	C12	S14	114.122
C1	C12	H16	110.526	H2	C1	H3	107.854
H2	C1	H4	108.671	H2	C1	C12	109.602
H3	C1	H4	108.688	H3	C1	C12	111.936
H4	C1	C12	110.009	C5	C9	H10	111.221
C5	C9	H11	112.556	C5	C9	S14	113.935
H6	C5	H7	107.892	H6	C5	H8	108.342
H6	C5	C9	111.273	H7	C5	H8	107.703
H7	C5	C9	109.559	H8	C5	C9	111.924
C9	S14	C12	98.825	C9	S14	O15	105.372
H10	C9	H11	107.483	H10	C9	S14	103.066
H11	C9	S14	107.974	C12	S14	O15	106.107
H13	C12	S14	107.852	H13	C12	H16	107.615
S14	C12	H16	103.423

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

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

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/6-31+G**

States and conformations

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