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	hartrees
Energy at 0K	-630.885178
Energy at 298.15K	-630.896707
HF Energy	-629.753154
Nuclear repulsion energy	334.285025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3025	7.49
2	A	3177	3023	18.23
3	A	3172	3019	11.40
4	A	3168	3014	8.84
5	A	3156	3003	1.06
6	A	3151	2998	1.53
7	A	3101	2950	5.02
8	A	3095	2945	8.89
9	A	3084	2934	14.73
10	A	3081	2932	14.96
11	A	1520	1447	1.56
12	A	1517	1443	5.99
13	A	1514	1441	3.11
14	A	1509	1436	11.05
15	A	1475	1403	9.24
16	A	1460	1390	6.45
17	A	1415	1346	4.18
18	A	1406	1338	6.00
19	A	1310	1246	1.85
20	A	1283	1221	1.57
21	A	1269	1207	1.14
22	A	1256	1196	0.18
23	A	1131	1077	128.97
24	A	1090	1037	14.27
25	A	1076	1024	4.42
26	A	1062	1010	2.12
27	A	1018	969	1.32
28	A	998	950	2.43
29	A	981	933	5.30
30	A	794	755	7.68
31	A	758	721	11.13
32	A	707	672	17.80
33	A	631	601	7.78
34	A	468	446	4.59
35	A	376	358	2.02
36	A	317	302	2.87
37	A	298	284	1.40
38	A	239	228	1.06
39	A	206	196	5.17
40	A	193	184	3.32
41	A	129	123	2.61
42	A	88	84	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.509	0.552
H2	2.031	2.334	0.323
H3	0.528	1.906	1.129
H4	1.893	0.784	1.164
C5	-2.241	0.621	-0.102
H6	-2.553	0.181	-1.048
H7	-3.129	0.749	0.515
H8	-1.835	1.610	-0.303
C9	-1.236	-0.266	0.613
H10	-1.681	-1.216	0.908
H11	-0.812	0.193	1.504
C12	0.893	0.845	-0.731
H13	0.180	1.441	-1.299
S14	0.142	-0.787	-0.443
O15	1.089	-1.534	0.448
H16	1.736	0.618	-1.383

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0880	1.0875	1.0886	3.7662	4.4312	4.5528	3.3096	3.1453	4.0984	2.7121	1.5176	2.1960	2.7828	3.0567	2.1631
H2	1.0880		1.7580	1.7694	4.6225	5.2472	5.4013	3.9835	4.1855	5.1693	3.7498	2.1503	2.6184	3.7281	3.9834	2.4384
H3	1.0875	1.7580		1.7675	3.2915	4.1483	3.8843	2.7794	2.8452	3.8305	2.2070	2.1714	2.4962	3.1417	3.5513	3.0703
H4	1.0886	1.7694	1.7675		4.3267	5.0024	5.0636	4.0912	3.3460	4.1028	2.7893	2.1433	3.0714	2.8487	2.5555	2.5577
C5	3.7662	4.6225	3.2915	4.3267		1.0892	1.0884	1.0875	1.5190	2.1698	2.1919	3.2044	2.8229	2.7888	4.0046	4.1781
H6	4.4312	5.2472	4.1483	5.0024	1.0892		1.7599	1.7641	2.1659	2.5568	3.0892	3.5238	3.0203	2.9265	4.2944	4.3239
H7	4.5528	5.4013	3.8843	5.0636	1.0884	1.7599		1.7558	2.1497	2.4720	2.5796	4.2113	3.8366	3.7379	4.7963	5.2232
H8	3.3096	3.9835	2.7794	4.0912	1.0875	1.7641	1.7558		2.1716	3.0781	2.5141	2.8658	2.2547	3.1103	4.3590	3.8605
C9	3.1453	4.1855	2.8452	3.3460	1.5190	2.1659	2.1497	2.1716		1.0897	1.0884	2.7515	2.9280	1.8120	2.6535	3.6871
H10	4.0984	5.1693	3.8305	4.1028	2.1698	2.5568	2.4720	3.0781	1.0897		1.7589	3.6818	3.9234	2.3087	2.8257	4.5038
H11	2.7121	3.7498	2.2070	2.7893	2.1919	3.0892	2.5796	2.5141	1.0884	1.7589		2.8852	3.2246	2.3787	2.7769	3.8737
C12	1.5176	2.1503	2.1714	2.1433	3.2044	3.5238	4.2113	2.8658	2.7515	3.6818	2.8852		1.0892	1.8195	2.6622	1.0898
H13	2.1960	2.6184	2.4962	3.0714	2.8229	3.0203	3.8366	2.2547	2.9280	3.9234	3.2246	1.0892		2.3872	3.5677	1.7617
S14	2.7828	3.7281	3.1417	2.8487	2.7888	2.9265	3.7379	3.1103	1.8120	2.3087	2.3787	1.8195	2.3872		1.4994	2.3236
O15	3.0567	3.9834	3.5513	2.5555	4.0046	4.2944	4.7963	4.3590	2.6535	2.8257	2.7769	2.6622	3.5677	1.4994		2.8987
H16	2.1631	2.4384	3.0703	2.5577	4.1781	4.3239	5.2232	3.8605	3.6871	4.5038	3.8737	1.0898	1.7617	2.3236	2.8987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.775	C1	C12	S14	112.687
C1	C12	H16	111.055	H2	C1	H3	107.819
H2	C1	H4	108.766	H2	C1	C12	110.141
H3	C1	H4	108.623	H3	C1	C12	111.869
H4	C1	C12	109.549	C5	C9	H10	111.502
C5	C9	H11	113.384	C5	C9	S14	113.401
H6	C5	H7	107.837	H6	C5	H8	108.285
H6	C5	C9	111.214	H7	C5	H8	107.598
H7	C5	C9	109.969	H8	C5	C9	111.784
C9	S14	C12	98.517	C9	S14	O15	106.128
H10	C9	H11	107.715	H10	C9	S14	102.567
H11	C9	S14	107.564	C12	S14	O15	106.264
H13	C12	S14	107.648	H13	C12	H16	107.895
S14	C12	H16	103.128

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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