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	hartrees
Energy at 0K	-54.223679
Energy at 298.15K	-54.235195
HF Energy	-53.360146
Nuclear repulsion energy	143.119677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3034	14.79
2	A	3179	3029	20.34
3	A	3169	3020	31.53
4	A	3166	3017	7.72
5	A	3160	3010	7.07
6	A	3153	3004	3.16
7	A	3099	2953	6.43
8	A	3089	2943	16.17
9	A	3074	2929	21.41
10	A	3071	2926	18.56
11	A	1544	1471	9.44
12	A	1541	1468	1.70
13	A	1538	1466	4.56
14	A	1531	1459	13.06
15	A	1511	1439	11.12
16	A	1498	1427	6.44
17	A	1448	1379	5.76
18	A	1441	1373	9.20
19	A	1343	1279	0.17
20	A	1315	1253	2.95
21	A	1285	1225	1.42
22	A	1270	1210	0.35
23	A	1105	1053	10.91
24	A	1085	1034	18.34
25	A	1078	1027	10.06
26	A	1059	1009	93.92
27	A	1038	989	16.46
28	A	1000	953	5.32
29	A	983	936	10.64
30	A	798	760	7.10
31	A	761	725	8.81
32	A	708	674	14.77
33	A	628	599	6.77
34	A	461	439	5.03
35	A	368	351	1.28
36	A	313	298	4.06
37	A	296	282	1.59
38	A	239	227	0.58
39	A	213	203	6.40
40	A	197	188	4.58
41	A	124	118	3.26
42	A	92	87	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	-1.326	-0.587
H2	2.078	-2.163	-0.424
H3	0.544	-1.697	-1.173
H4	1.911	-0.555	-1.163
C5	-2.196	-0.568	0.108
H6	-2.491	-0.291	1.126
H7	-3.104	-0.627	-0.500
H8	-1.747	-1.565	0.137
C9	-1.237	0.470	-0.492
H10	-1.740	1.430	-0.653
H11	-0.802	0.158	-1.446
C12	0.946	-0.749	0.761
H13	0.265	-1.407	1.315
S14	0.159	0.909	0.614
O15	1.117	1.751	-0.244
H16	1.815	-0.548	1.398

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0948	1.0939	1.0940	3.7305	4.3675	4.5493	3.2284	3.1845	4.1716	2.7833	1.5324	2.2110	2.8202	3.1087	2.1742
H2	1.0948		1.7692	1.7767	4.5921	5.1753	5.4052	3.9115	4.2340	5.2476	3.8370	2.1640	2.6230	3.7671	4.0340	2.4486
H3	1.0939	1.7692		1.7808	3.2283	4.0592	3.8611	2.6423	2.8868	3.9072	2.3079	2.1911	2.5200	3.1831	3.6168	3.0896
H4	1.0940	1.7767	1.7808		4.2987	4.9690	5.0592	4.0109	3.3784	4.1872	2.8193	2.1611	3.0936	2.8930	2.6069	2.5626
C5	3.7305	4.5921	3.2283	4.2987		1.0957	1.0947	1.0936	1.5350	2.1862	2.2104	3.2141	2.8660	2.8255	4.0590	4.2132
H6	4.3675	5.1753	4.0592	4.9690	1.0957		1.7696	1.7765	2.1843	2.5874	3.1105	3.4872	2.9797	2.9546	4.3668	4.3229
H7	4.5493	5.4052	3.8611	5.0592	1.0947	1.7696		1.7683	2.1653	2.4729	2.6100	4.2438	3.9054	3.7750	4.8517	5.2733
H8	3.2284	3.9115	2.6423	4.0109	1.0936	1.7765	1.7683		2.1901	3.0974	2.5233	2.8824	2.3369	3.1593	4.3981	3.9134
C9	3.1845	4.2340	2.8868	3.3784	1.5350	2.1843	2.1653	2.1901		1.0956	1.0947	2.7974	3.0072	1.8351	2.6918	3.7319
H10	4.1716	5.2476	3.9072	4.1872	2.1862	2.5874	2.4729	3.0974	1.0956		1.7686	3.7373	3.9926	2.3427	2.9043	4.5565
H11	2.7833	3.8370	2.3079	2.8193	2.2104	3.1105	2.6100	2.5233	1.0947	1.7686		2.9585	3.3480	2.3948	2.7691	3.9292
C12	1.5324	2.1640	2.1911	2.1611	3.2141	3.4872	4.2438	2.8824	2.7974	3.7373	2.9585		1.0963	1.8410	2.7002	1.0960
H13	2.2110	2.6230	2.5200	3.0936	2.8660	2.9797	3.9054	2.3369	3.0072	3.9926	3.3480	1.0963		2.4210	3.6228	1.7739
S14	2.8202	3.7671	3.1831	2.8930	2.8255	2.9546	3.7750	3.1593	1.8351	2.3427	2.3948	1.8410	2.4210		1.5371	2.3403
O15	3.1087	4.0340	3.6168	2.6069	4.0590	4.3668	4.8517	4.3981	2.6918	2.9043	2.7691	2.7002	3.6228	1.5371		2.9100
H16	2.1742	2.4486	3.0896	2.5626	4.2132	4.3229	5.2733	3.9134	3.7319	4.5565	3.9292	1.0960	1.7739	2.3403	2.9100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.476	C1	C12	S14	113.130
C1	C12	H16	110.522	H2	C1	H3	107.870
H2	C1	H4	108.528	H2	C1	C12	109.788
H3	C1	H4	108.961	H3	C1	C12	112.009
H4	C1	C12	109.608	C5	C9	H10	111.325
C5	C9	H11	113.341	C5	C9	S14	113.646
H6	C5	H7	107.780	H6	C5	H8	108.471
H6	C5	C9	111.162	H7	C5	H8	107.814
H7	C5	C9	109.718	H8	C5	C9	111.755
C9	S14	C12	99.101	C9	S14	O15	105.581
H10	C9	H11	107.706	H10	C9	S14	103.231
H11	C9	S14	106.925	C12	S14	O15	105.779
H13	C12	S14	108.341	H13	C12	H16	108.026
S14	C12	H16	102.694

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

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

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