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	hartrees
Energy at 0K	-631.759020
Energy at 298.15K	-631.770308
Nuclear repulsion energy	329.649642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3020	19.21
2	A	3132	3015	18.03
3	A	3123	3006	21.77
4	A	3117	3001	24.02
5	A	3112	2996	6.15
6	A	3109	2993	4.01
7	A	3073	2958	5.52
8	A	3068	2953	16.73
9	A	3051	2937	23.67
10	A	3045	2932	21.09
11	A	1520	1463	6.71
12	A	1515	1458	10.08
13	A	1512	1455	4.16
14	A	1510	1453	17.69
15	A	1480	1425	10.48
16	A	1471	1416	7.19
17	A	1422	1369	9.77
18	A	1415	1362	8.19
19	A	1321	1271	0.90
20	A	1294	1245	2.75
21	A	1268	1220	1.28
22	A	1259	1212	0.66
23	A	1093	1053	11.31
24	A	1079	1038	29.22
25	A	1069	1029	27.74
26	A	1060	1021	69.69
27	A	1026	988	4.63
28	A	992	955	1.63
29	A	979	943	11.53
30	A	794	765	11.20
31	A	761	733	10.16
32	A	671	646	21.36
33	A	589	567	7.28
34	A	469	451	5.37
35	A	362	349	1.57
36	A	305	294	3.95
37	A	270	260	1.53
38	A	213	205	6.46
39	A	205	197	1.96
40	A	196	189	4.35
41	A	117	113	1.94
42	A	53	51	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.601	1.360	0.554
H2	2.324	2.146	0.321
H3	0.869	1.780	1.249
H4	2.126	0.547	1.061
C5	-2.285	0.727	-0.073
H6	-2.636	0.304	-1.019
H7	-3.163	0.878	0.561
H8	-1.864	1.714	-0.280
C9	-1.292	-0.192	0.617
H10	-1.761	-1.133	0.916
H11	-0.845	0.243	1.513
C12	0.955	0.838	-0.714
H13	0.249	1.535	-1.173
S14	0.081	-0.765	-0.461
O15	0.979	-1.596	0.423
H16	1.709	0.592	-1.467

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0932	1.0927	1.0925	3.9861	4.6409	4.7875	3.5808	3.2831	4.2010	2.8541	1.5157	2.2003	2.8029	3.0239	2.1645
H2	1.0932		1.7640	1.7724	4.8384	5.4582	5.6365	4.2528	4.3160	5.2721	3.8835	2.1582	2.6296	3.7573	3.9779	2.4473
H3	1.0927	1.7640		1.7709	3.5777	4.4275	4.1879	3.1316	2.9927	3.9387	2.3167	2.1785	2.5117	3.1655	3.4774	3.0804
H4	1.0925	1.7724	1.7709		4.5578	5.2021	5.3225	4.3678	3.5251	4.2375	3.0204	2.1460	3.0807	2.8672	2.5135	2.5619
C5	3.9861	4.8384	3.5777	4.5578		1.0941	1.0934	1.0927	1.5186	2.1708	2.1966	3.3041	2.8774	2.8236	4.0366	4.2319
H6	4.6409	5.4582	4.4275	5.2021	1.0941		1.7616	1.7694	2.1742	2.5638	3.1024	3.6430	3.1400	2.9723	4.3308	4.3774
H7	4.7875	5.6365	4.1879	5.3225	1.0934	1.7616		1.7591	2.1554	2.4761	2.5849	4.3104	3.8827	3.7765	4.8258	5.2844
H8	3.5808	4.2528	3.1316	4.3678	1.0927	1.7694	1.7591		2.1826	3.0897	2.5334	2.9832	2.3002	3.1559	4.4195	3.9281
C9	3.2831	4.3160	2.9927	3.5251	1.5186	2.1742	2.1554	2.1826		1.0934	1.0925	2.8067	2.9254	1.8369	2.6768	3.7363
H10	4.2010	5.2721	3.9387	4.2375	2.1708	2.5638	2.4761	3.0897	1.0934		1.7582	3.7305	3.9397	2.3291	2.8223	4.5492
H11	2.8541	3.8835	2.3167	3.0204	2.1966	3.1024	2.5849	2.5334	1.0925	1.7582		2.9242	3.1749	2.4023	2.8101	3.9399
C12	1.5157	2.1582	2.1785	2.1460	3.3041	3.6430	4.3104	2.9832	2.8067	3.7305	2.9242		1.0935	1.8430	2.6865	1.0936
H13	2.2003	2.6296	2.5117	3.0807	2.8774	3.1400	3.8827	2.3002	2.9254	3.9397	3.1749	1.0935		2.4135	3.5896	1.7629
S14	2.8029	3.7573	3.1655	2.8672	2.8236	2.9723	3.7765	3.1559	1.8369	2.3291	2.4023	1.8430	2.4135		1.5096	2.3461
O15	3.0239	3.9779	3.4774	2.5135	4.0366	4.3308	4.8258	4.4195	2.6768	2.8223	2.8101	2.6865	3.5896	1.5096		2.9822
H16	2.1645	2.4473	3.0804	2.5619	4.2319	4.3774	5.2844	3.9281	3.7363	4.5492	3.9399	1.0936	1.7629	2.3461	2.9822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.999	C1	C12	S14	112.768
C1	C12	H16	111.066	H2	C1	H3	107.603
H2	C1	H4	108.361	H2	C1	C12	110.585
H3	C1	H4	108.266	H3	C1	C12	112.253
H4	C1	C12	109.659	C5	C9	H10	111.381
C5	C9	H11	113.545	C5	C9	S14	114.260
H6	C5	H7	107.276	H6	C5	H8	108.027
H6	C5	C9	111.618	H7	C5	H8	107.157
H7	C5	C9	110.152	H8	C5	C9	112.376
C9	S14	C12	99.412	C9	S14	O15	105.824
H10	C9	H11	107.092	H10	C9	S14	102.292
H11	C9	S14	107.446	C12	S14	O15	106.089
H13	C12	S14	107.809	H13	C12	H16	107.423
S14	C12	H16	103.073

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

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.666
2	H	0.235
3	H	0.224
4	H	0.268
5	C	-0.673
6	H	0.240
7	H	0.243
8	H	0.232
9	C	-0.633
10	H	0.271
11	H	0.267
12	C	-0.643
13	H	0.253
14	S	0.697
15	O	-0.584
16	H	0.269

	x	y	z	Total
	-2.216	3.524	-0.886	4.256
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	224.190
(<r²>)^1/2	14.973

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

using model chemistry: B3PW91/6-311G*

States and conformations

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