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	hartrees
Energy at 0K	-268.804907
Energy at 298.15K	-268.816583
Nuclear repulsion energy	256.473683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3011	10.07
2	A'	3056	3006	17.34
3	A'	3036	2986	32.15
4	A'	2974	2925	13.56
5	A'	2970	2921	13.06
6	A'	2948	2899	42.97
7	A'	1512	1487	4.08
8	A'	1498	1473	7.50
9	A'	1476	1452	5.21
10	A'	1401	1378	11.76
11	A'	1376	1354	40.15
12	A'	1329	1307	14.23
13	A'	1293	1272	4.04
14	A'	1255	1234	1.18
15	A'	1097	1079	0.08
16	A'	1009	992	5.36
17	A'	990	974	0.08
18	A'	960	945	1.26
19	A'	898	883	5.99
20	A'	810	797	11.50
21	A'	629	618	0.96
22	A'	395	388	0.26
23	A'	332	326	0.40
24	A'	118	116	7.83
25	A"	3057	3006	23.46
26	A"	3053	3003	1.46
27	A"	3033	2983	14.03
28	A"	2936	2888	63.65
29	A"	1508	1483	14.75
30	A"	1482	1458	3.07
31	A"	1478	1454	1.57
32	A"	1233	1213	11.21
33	A"	1219	1199	1.51
34	A"	1085	1067	0.00
35	A"	1046	1029	0.23
36	A"	957	941	47.31
37	A"	936	920	1.94
38	A"	873	859	9.04
39	A"	386	380	0.07
40	A"	324	318	0.22
41	A"	300	295	0.33
42	A"	230	226	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	1.353	0.000
H2	-1.231	2.004	0.894
H3	-1.231	2.004	-0.894
H4	-2.221	0.803	0.000
C5	1.247	1.100	0.000
H6	2.045	0.334	0.000
H7	1.359	1.736	-0.898
H8	1.359	1.736	0.898
C9	-0.097	0.402	0.000
C10	-0.097	-0.738	1.044
C11	-0.097	-0.738	-1.044
H12	0.627	-0.652	1.873
H13	0.627	-0.652	-1.873
H14	-1.116	-0.960	1.422
H15	-1.116	-0.960	-1.422
O16	0.341	-1.709	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1059	1.1059	1.1057	2.5222	3.4607	2.7966	2.7966	1.5045	2.6115	2.6115	3.3314	3.3314	2.7196	2.7196	3.4565
H2	1.1059		1.7871	1.7951	2.7853	3.7843	3.1602	2.6035	2.1568	2.9709	3.5437	3.3861	4.2616	3.0133	3.7634	4.1301
H3	1.1059	1.7871		1.7951	2.7853	3.7843	2.6035	3.1602	2.1568	3.5437	2.9709	4.2616	3.3861	3.7634	3.0133	4.1301
H4	1.1057	1.7951	1.7951		3.4810	4.2917	3.8067	3.8067	2.1620	2.8241	2.8241	3.7062	3.7062	2.5205	2.5205	3.5879
C5	2.5222	2.7853	2.7853	3.4810		1.1061	1.1058	1.1058	1.5141	2.5042	2.5042	2.6387	2.6387	3.4422	3.4422	2.9514
H6	3.4607	3.7843	3.7843	4.2917	1.1061		1.8009	1.8009	2.1425	2.6120	2.6120	2.5478	2.5478	3.6993	3.6993	2.6600
H7	2.7966	3.1602	2.6035	3.8067	1.1058	1.8009		1.7954	2.1684	3.4647	2.8733	3.7303	2.6811	4.3327	3.6966	3.7025
H8	2.7966	2.6035	3.1602	3.8067	1.1058	1.8009	1.7954		2.1684	2.8733	3.4647	2.6811	3.7303	3.6966	4.3327	3.7025
C9	1.5045	2.1568	2.1568	2.1620	1.5141	2.1425	2.1684	2.1684		1.5455	1.5455	2.2679	2.2679	2.2175	2.2175	2.1560
C10	2.6115	2.9709	3.5437	2.8241	2.5042	2.6120	3.4647	2.8733	1.5455		2.0877	1.1039	3.0067	1.1096	2.6777	1.4916
C11	2.6115	3.5437	2.9709	2.8241	2.5042	2.6120	2.8733	3.4647	1.5455	2.0877		3.0067	1.1039	2.6777	1.1096	1.4916
H12	3.3314	3.3861	4.2616	3.7062	2.6387	2.5478	3.7303	2.6811	2.2679	1.1039	3.0067		3.7466	1.8260	3.7406	2.1699
H13	3.3314	4.2616	3.3861	3.7062	2.6387	2.5478	2.6811	3.7303	2.2679	3.0067	1.1039	3.7466		3.7406	1.8260	2.1699
H14	2.7196	3.0133	3.7634	2.5205	3.4422	3.6993	4.3327	3.6966	2.2175	1.1096	2.6777	1.8260	3.7406		2.8447	2.1692
H15	2.7196	3.7634	3.0133	2.5205	3.4422	3.6993	3.6966	4.3327	2.2175	2.6777	1.1096	3.7406	1.8260	2.8447		2.1692
O16	3.4565	4.1301	4.1301	3.5879	2.9514	2.6600	3.7025	3.7025	2.1560	1.4916	1.4916	2.1699	2.1699	2.1692	2.1692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	113.350	C1	C9	C10	117.787
C1	C9	C11	117.787	H2	C1	H3	107.794
H2	C1	H4	108.514	H2	C1	C9	110.500
H3	C1	H4	108.514	H3	C1	C9	110.500
H4	C1	C9	110.926	C5	C9	C10	109.864
C5	C9	C11	109.864	H6	C5	H7	109.014
H6	C5	H8	109.014	H6	C5	C9	108.710
H7	C5	H8	108.551	H7	C5	C9	110.758
H8	C5	C9	110.758	C9	C10	H12	116.764
C9	C10	H14	112.229	C9	C10	O16	90.436
C9	C11	H13	116.764	C9	C11	H15	112.229
C9	C11	O16	90.436	C10	C9	C11	84.976
C10	O16	C11	88.826	H12	C10	H14	111.164
H12	C10	O16	112.593	H13	C11	H15	111.164
H13	C11	O16	112.593	H14	C10	O16	112.175
H15	C11	O16	112.175

All results from a given calculation for C₅H₁₀O (Oxetane, 3,3-dimethyl-)

using model chemistry: LSDA/3-21G

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	-0.618
2	H	0.217
3	H	0.217
4	H	0.210
5	C	-0.584
6	H	0.224
7	H	0.210
8	H	0.210
9	C	-0.222
10	C	-0.143
11	C	-0.143
12	H	0.212
13	H	0.212
14	H	0.202
15	H	0.202
16	O	-0.407

	x	y	z	Total
	-0.633	2.040	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	7.631	0.049	0.000
y	0.049	7.393	0.000
z	0.000	0.000	8.074

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Oxetane, 3,3-dimethyl-)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Oxetane, 3,3-dimethyl-)