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	hartrees
Energy at 0K	-631.730377
Energy at 298.15K	-631.741196
Nuclear repulsion energy	321.710597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3050	16.13
2	A	3049	3043	22.40
3	A	3035	3029	0.83
4	A	3029	3024	24.01
5	A	3025	3020	7.20
6	A	3022	3016	14.71
7	A	2994	2989	5.78
8	A	2983	2977	17.49
9	A	2966	2961	24.45
10	A	2962	2956	22.05
11	A	1439	1437	4.07
12	A	1436	1434	4.79
13	A	1433	1431	3.57
14	A	1432	1429	7.85
15	A	1402	1399	5.09
16	A	1395	1392	3.34
17	A	1349	1346	4.99
18	A	1343	1341	3.23
19	A	1232	1229	0.49
20	A	1209	1207	5.16
21	A	1196	1194	1.83
22	A	1193	1190	6.53
23	A	1032	1030	7.05
24	A	1021	1019	3.41
25	A	1003	1002	4.87
26	A	969	967	34.37
27	A	962	960	56.04
28	A	937	936	2.77
29	A	924	922	32.67
30	A	752	751	6.41
31	A	721	720	5.01
32	A	584	583	14.18
33	A	502	501	7.38
34	A	428	427	2.91
35	A	330	329	0.62
36	A	277	277	2.82
37	A	246	246	1.05
38	A	191	190	4.19
39	A	188	188	1.15
40	A	179	179	4.11
41	A	107	106	2.73
42	A	50	50	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.599	1.429	0.566
H2	2.336	2.217	0.324
H3	0.825	1.881	1.211
H4	2.115	0.634	1.134
C5	-2.320	0.746	-0.090
H6	-2.670	0.305	-1.042
H7	-3.209	0.915	0.545
H8	-1.876	1.734	-0.308
C9	-1.334	-0.184	0.631
H10	-1.808	-1.134	0.931
H11	-0.873	0.269	1.525
C12	1.008	0.854	-0.725
H13	0.303	1.533	-1.238
S14	0.086	-0.793	-0.472
O15	0.996	-1.662	0.454
H16	1.798	0.568	-1.442

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.1057	1.1043	1.1046	4.0323	4.6988	4.8360	3.5964	3.3475	4.2793	2.8947	1.5318	2.2236	2.8824	3.1516	2.1939
H2	1.1057		1.7843	1.7918	4.9005	5.5303	5.7004	4.2864	4.3957	5.3639	3.9418	2.1727	2.6528	3.8420	4.1064	2.4756
H3	1.1043	1.7843		1.7957	3.5874	4.4465	4.2009	3.1019	3.0421	4.0122	2.3621	2.1986	2.5275	3.2448	3.6268	3.1156
H4	1.1046	1.7918	1.7957		4.6026	5.2673	5.3643	4.3838	3.5799	4.3082	3.0360	2.1746	3.1171	2.9559	2.6438	2.5962
C5	4.0323	4.9005	3.5874	4.6026		1.1057	1.1060	1.1045	1.5354	2.2001	2.2208	3.3901	2.9701	2.8818	4.1343	4.3377
H6	4.6988	5.5303	4.4465	5.2673	1.1057		1.7837	1.7918	2.1961	2.5895	3.1339	3.7329	3.2237	3.0211	4.4213	4.4937
H7	4.8360	5.7004	4.2009	5.3643	1.1060	1.7837		1.7822	2.1755	2.5123	2.6145	4.4051	3.9879	3.8486	4.9330	5.3982
H8	3.5964	4.2864	3.1019	4.3838	1.1045	1.7918	1.7822		2.2025	3.1247	2.5520	3.0440	2.3781	3.2033	4.5122	4.0176
C9	3.3475	4.3957	3.0421	3.5799	1.5354	2.1961	2.1755	2.2025		1.1040	1.1031	2.8979	3.0199	1.8981	2.7647	3.8295
H10	4.2793	5.3639	4.0122	4.3082	2.2001	2.5895	2.5123	3.1247	1.1040		1.7876	3.8243	4.0346	2.3814	2.8927	4.6397
H11	2.8947	3.9418	2.3621	3.0360	2.2208	3.1339	2.6145	2.5520	1.1031	1.7876		2.9909	3.2588	2.4573	2.8931	4.0034
C12	1.5318	2.1727	2.1986	2.1746	3.3901	3.7329	4.4051	3.0440	2.8979	3.8243	2.9909		1.1052	1.9050	2.7786	1.1043
H13	2.2236	2.6528	2.5275	3.1171	2.9701	3.2237	3.9879	2.3781	3.0199	4.0346	3.2588	1.1052		2.4592	3.6815	1.7907
S14	2.8824	3.8420	3.2448	2.9559	2.8818	3.0211	3.8486	3.2033	1.8981	2.3814	2.4573	1.9050	2.4592		1.5623	2.3924
O15	3.1516	4.1064	3.6268	2.6438	4.1343	4.4213	4.9330	4.5122	2.7647	2.8927	2.8931	2.7786	3.6815	1.5623		3.0347
H16	2.1939	2.4756	3.1156	2.5962	4.3377	4.4937	5.3982	4.0176	3.8295	4.6397	4.0034	1.1043	1.7907	2.3924	3.0347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.991	C1	C12	S14	113.563
C1	C12	H16	111.640	H2	C1	H3	107.680
H2	C1	H4	108.318	H2	C1	C12	109.878
H3	C1	H4	108.766	H3	C1	C12	112.011
H4	C1	C12	110.086	C5	C9	H10	111.890
C5	C9	H11	113.623	C5	C9	S14	113.715
H6	C5	H7	107.510	H6	C5	H8	108.326
H6	C5	C9	111.470	H7	C5	H8	107.464
H7	C5	C9	109.830	H8	C5	C9	112.054
C9	S14	C12	99.280	C9	S14	O15	105.652
H10	C9	H11	108.178	H10	C9	S14	101.688
H11	C9	S14	106.916	C12	S14	O15	106.106
H13	C12	S14	106.521	H13	C12	H16	108.283
S14	C12	H16	102.007

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

using model chemistry: BLYP/aug-cc-pVDZ

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	C	1.131
2	H	-0.399
3	H	-0.390
4	H	-0.281
5	C	1.071
6	H	-0.296
7	H	-0.362
8	H	-0.389
9	C	0.830
10	H	-0.434
11	H	-0.404
12	C	0.740
13	H	-0.412
14	S	0.911
15	O	-0.885
16	H	-0.431

	x	y	z	Total
	-2.149	3.571	-0.872	4.258
CHELPG
AIM
ESP

	x	y	z
x	13.932	-0.114	-0.196
y	-0.114	12.734	-0.349
z	-0.196	-0.349	10.962

<r²>	234.249
(<r²>)^1/2	15.305

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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