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	hartrees
Energy at 0K	-631.798938
Energy at 298.15K	-631.810434
Nuclear repulsion energy	332.319930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3017	18.78
2	A	3141	3011	13.90
3	A	3134	3005	27.32
4	A	3130	3001	25.87
5	A	3123	2994	6.25
6	A	3119	2990	3.29
7	A	3084	2957	6.23
8	A	3078	2951	16.45
9	A	3057	2931	21.01
10	A	3056	2929	20.39
11	A	1522	1459	4.19
12	A	1519	1456	7.51
13	A	1513	1451	6.58
14	A	1510	1447	14.69
15	A	1488	1426	11.79
16	A	1467	1407	8.32
17	A	1421	1362	6.65
18	A	1413	1354	10.86
19	A	1317	1262	1.16
20	A	1291	1238	2.10
21	A	1265	1212	1.53
22	A	1257	1205	0.42
23	A	1097	1052	8.87
24	A	1085	1040	95.42
25	A	1076	1032	30.04
26	A	1066	1022	6.68
27	A	1028	985	4.57
28	A	996	955	2.46
29	A	981	940	8.64
30	A	800	767	9.34
31	A	762	731	10.30
32	A	680	652	19.75
33	A	601	576	7.69
34	A	470	451	5.75
35	A	365	350	1.62
36	A	314	301	3.76
37	A	304	291	1.21
38	A	234	224	0.81
39	A	213	204	7.05
40	A	191	183	5.09
41	A	132	127	2.49
42	A	94	91	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	1.513	0.562
H2	2.021	2.340	0.364
H3	0.503	1.906	1.144
H4	1.863	0.772	1.167
C5	-2.239	0.624	-0.085
H6	-2.521	0.268	-1.078
H7	-3.155	0.702	0.503
H8	-1.836	1.632	-0.189
C9	-1.259	-0.314	0.588
H10	-1.719	-1.273	0.830
H11	-0.837	0.084	1.512
C12	0.879	0.872	-0.729
H13	0.152	1.464	-1.288
S14	0.161	-0.793	-0.457
O15	1.114	-1.506	0.465
H16	1.721	0.671	-1.393

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0908	1.0912	1.0914	3.7423	4.3737	4.5664	3.2633	3.1750	4.1450	2.7705	1.5120	2.1975	2.7823	3.0288	2.1624
H2	1.0908		1.7611	1.7686	4.6150	5.1966	5.4316	3.9602	4.2250	5.2214	3.8179	2.1573	2.6441	3.7352	3.9528	2.4419
H3	1.0912	1.7611		1.7709	3.2670	4.0946	3.9047	2.7058	2.8880	3.8915	2.2916	2.1720	2.4964	3.1571	3.5322	3.0733
H4	1.0914	1.7686	1.7709		4.2914	4.9508	5.0624	4.0321	3.3552	4.1385	2.8072	2.1380	3.0710	2.8253	2.4985	2.5657
C5	3.7423	4.6150	3.2670	4.2914		1.0923	1.0910	1.0909	1.5147	2.1692	2.1931	3.1938	2.8055	2.8128	4.0103	4.1713
H6	4.3737	5.1966	4.0946	4.9508	1.0923		1.7578	1.7667	2.1697	2.5800	3.0951	3.4708	2.9357	2.9506	4.3287	4.2728
H7	4.5664	5.4316	3.9047	5.0624	1.0910	1.7578		1.7570	2.1530	2.4630	2.6032	4.2217	3.8375	3.7625	4.8061	5.2322
H8	3.2633	3.9602	2.7058	4.0321	1.0909	1.7667	1.7570		2.1735	3.0808	2.5080	2.8702	2.2772	3.1533	4.3559	3.8761
C9	3.1750	4.2250	2.8880	3.3552	1.5147	2.1697	2.1530	2.1735		1.0911	1.0909	2.7767	2.9443	1.8272	2.6578	3.7114
H10	4.1450	5.2214	3.8915	4.1385	2.1692	2.5800	2.4630	3.0808	1.0911		1.7565	3.7124	3.9340	2.3289	2.8660	4.5341
H11	2.7705	3.8179	2.2916	2.8072	2.1931	3.0951	2.6032	2.5080	1.0909	1.7565		2.9303	3.2744	2.3756	2.7254	3.9151
C12	1.5120	2.1573	2.1720	2.1380	3.1938	3.4708	4.2217	2.8702	2.7767	3.7124	2.9303		1.0916	1.8337	2.6711	1.0913
H13	2.1975	2.6441	2.4964	3.0710	2.8055	2.9357	3.8375	2.2772	2.9443	3.9340	3.2744	1.0916		2.4053	3.5801	1.7613
S14	2.7823	3.7352	3.1571	2.8253	2.8128	2.9506	3.7625	3.1533	1.8272	2.3289	2.3756	1.8337	2.4053		1.5049	2.3353
O15	3.0288	3.9528	3.5322	2.4985	4.0103	4.3287	4.8061	4.3559	2.6578	2.8660	2.7254	2.6711	3.5801	1.5049		2.9259
H16	2.1624	2.4419	3.0733	2.5657	4.1713	4.2728	5.2322	3.8761	3.7114	4.5341	3.9151	1.0913	1.7613	2.3353	2.9259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	114.169	C1	C12	S14	112.174
C1	C12	H16	111.301	H2	C1	H3	107.626
H2	C1	H4	108.292	H2	C1	C12	110.924
H3	C1	H4	108.456	H3	C1	C12	112.080
H4	C1	C12	109.353	C5	C9	H10	111.673
C5	C9	H11	113.638	C5	C9	S14	114.306
H6	C5	H7	107.245	H6	C5	H8	108.046
H6	C5	C9	111.641	H7	C5	H8	107.277
H7	C5	C9	110.375	H8	C5	C9	112.035
C9	S14	C12	98.657	C9	S14	O15	105.399
H10	C9	H11	107.218	H10	C9	S14	102.963
H11	C9	S14	106.235	C12	S14	O15	105.852
H13	C12	S14	107.914	H13	C12	H16	107.585
S14	C12	H16	102.998

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

using model chemistry: B1B95/6-311G*

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	-0.669
2	H	0.235
3	H	0.221
4	H	0.267
5	C	-0.671
6	H	0.239
7	H	0.242
8	H	0.230
9	C	-0.632
10	H	0.269
11	H	0.270
12	C	-0.638
13	H	0.253
14	S	0.691
15	O	-0.577
16	H	0.270

	x	y	z	Total
	-2.505	3.260	-1.019	4.235
CHELPG
AIM
ESP

	x	y	z
x	11.040	0.087	-0.217
y	0.087	10.095	-0.213
z	-0.217	-0.213	8.781

<r²>	218.344
(<r²>)^1/2	14.776

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

using model chemistry: B1B95/6-311G*

States and conformations

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