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	hartrees
Energy at 0K	-631.771464
Energy at 298.15K	-631.783011
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3034	11.55
2	A	3161	3028	18.11
3	A	3153	3021	9.82
4	A	3152	3019	16.85
5	A	3146	3013	6.20
6	A	3143	3010	3.37
7	A	3099	2969	5.20
8	A	3091	2961	12.79
9	A	3068	2939	17.86
10	A	3067	2938	20.04
11	A	1490	1427	5.35
12	A	1483	1421	0.14
13	A	1477	1415	8.30
14	A	1469	1407	6.37
15	A	1445	1384	11.68
16	A	1435	1374	3.26
17	A	1395	1336	3.49
18	A	1382	1324	8.93
19	A	1284	1230	0.27
20	A	1257	1204	3.99
21	A	1243	1191	1.89
22	A	1233	1181	0.37
23	A	1092	1046	5.75
24	A	1077	1032	4.60
25	A	1056	1011	22.37
26	A	1050	1006	94.95
27	A	1005	963	4.37
28	A	985	944	5.31
29	A	969	928	12.13
30	A	789	756	7.24
31	A	749	717	9.04
32	A	679	650	12.21
33	A	605	579	5.19
34	A	457	437	3.88
35	A	366	351	1.96
36	A	322	309	1.33
37	A	303	291	3.84
38	A	232	222	0.85
39	A	206	197	6.06
40	A	189	181	4.37
41	A	145	139	0.42
42	A	120	115	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	1.626	0.564
H2	1.821	2.484	0.373
H3	0.251	2.004	1.030
H4	1.674	0.955	1.266
C5	-2.233	0.541	-0.107
H6	-2.494	0.177	-1.107
H7	-3.158	0.598	0.476
H8	-1.840	1.559	-0.202
C9	-1.241	-0.377	0.577
H10	-1.676	-1.356	0.801
H11	-0.837	0.031	1.509
C12	0.877	0.890	-0.724
H13	0.182	1.414	-1.390
S14	0.208	-0.798	-0.456
O15	1.191	-1.484	0.497
H16	1.794	0.688	-1.289

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0949	1.0951	1.0956	3.6318	4.2775	4.4473	3.1042	3.1329	4.1279	2.7306	1.5124	2.1986	2.7998	3.1112	2.1693
H2	1.0949		1.7684	1.7761	4.5211	5.1120	5.3260	3.8200	4.1957	5.2117	3.7910	2.1534	2.6345	3.7495	4.0191	2.4468
H3	1.0951	1.7684		1.7833	3.0990	3.9295	3.7298	2.4679	2.8465	3.8809	2.3034	2.1709	2.4920	3.1723	3.6516	3.0805
H4	1.0956	1.7761	1.7833		4.1621	4.8590	4.9099	3.8563	3.2786	4.0972	2.6870	2.1455	3.0810	2.8620	2.6032	2.5719
C5	3.6318	4.5211	3.0990	4.1621		1.0959	1.0950	1.0950	1.5151	2.1762	2.1953	3.1899	2.8703	2.8064	4.0236	4.1992
H6	4.2775	5.1120	3.9295	4.8590	1.0959		1.7675	1.7767	2.1707	2.5804	3.0997	3.4665	2.9612	2.9451	4.3480	4.3216
H7	4.4473	5.3260	3.7298	4.9099	1.0950	1.7675		1.7670	2.1532	2.4739	2.6030	4.2204	3.9121	3.7618	4.8218	5.2580
H8	3.1042	3.8200	2.4679	3.8563	1.0950	1.7767	1.7670		2.1714	3.0875	2.5036	2.8468	2.3493	3.1330	4.3514	3.8915
C9	3.1329	4.1957	2.8465	3.2786	1.5151	2.1707	2.1532	2.1714		1.0948	1.0947	2.7903	3.0169	1.8292	2.6732	3.7184
H10	4.1279	5.2117	3.8809	4.0972	2.1762	2.5804	2.4739	3.0875	1.0948		1.7697	3.7271	3.9908	2.3332	2.8860	4.5374
H11	2.7306	3.7910	2.3034	2.6870	2.1953	3.0997	2.6030	2.5036	1.0947	1.7697		2.9436	3.3696	2.3758	2.7267	3.8964
C12	1.5124	2.1534	2.1709	2.1455	3.1899	3.4665	4.2204	2.8468	2.7903	3.7271	2.9436		1.0960	1.8350	2.6877	1.0951
H13	2.1986	2.6345	2.4920	3.0810	2.8703	2.9612	3.9121	2.3493	3.0169	3.9908	3.3696	1.0960		2.4010	3.6021	1.7708
S14	2.7998	3.7495	3.1723	2.8620	2.8064	2.9451	3.7618	3.1330	1.8292	2.3332	2.3758	1.8350	2.4010		1.5312	2.3270
O15	3.1112	4.0191	3.6516	2.6032	4.0236	4.3480	4.8218	4.3514	2.6732	2.8860	2.7267	2.6877	3.6021	1.5312		2.8756
H16	2.1693	2.4468	3.0805	2.5719	4.1992	4.3216	5.2580	3.8915	3.7184	4.5374	3.8964	1.0951	1.7708	2.3270	2.8756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	113.947	C1	C12	S14	113.174
C1	C12	H16	111.595	H2	C1	H3	107.696
H2	C1	H4	108.348	H2	C1	C12	110.337
H3	C1	H4	108.982	H3	C1	C12	111.727
H4	C1	C12	109.667	C5	C9	H10	111.982
C5	C9	H11	113.552	C5	C9	S14	113.771
H6	C5	H7	107.556	H6	C5	H8	108.370
H6	C5	C9	111.466	H7	C5	H8	107.577
H7	C5	C9	110.125	H8	C5	C9	111.579
C9	S14	C12	99.193	C9	S14	O15	105.059
H10	C9	H11	107.851	H10	C9	S14	102.977
H11	C9	S14	105.942	C12	S14	O15	105.607
H13	C12	S14	107.304	H13	C12	H16	107.835
S14	C12	H16	102.187

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

using model chemistry: B1B95/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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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	0.833
2	H	-0.302
3	H	-0.250
4	H	-0.154
5	C	0.769
6	H	-0.150
7	H	-0.242
8	H	-0.280
9	C	0.429
10	H	-0.272
11	H	-0.219
12	C	0.322
13	H	-0.213
14	S	0.922
15	O	-0.945
16	H	-0.248

	x	y	z	Total
	-2.694	3.364	-1.035	4.432
CHELPG
AIM
ESP

	x	y	z
x	12.461	-0.025	-0.085
y	-0.025	11.624	-0.290
z	-0.085	-0.290	10.120

<r²>	218.208
(<r²>)^1/2	14.772

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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