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	hartrees
Energy at 0K	-232.350602
Energy at 298.15K	-232.360303
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3702	20.82
2	A	3165	3031	53.17
3	A	3146	3014	23.73
4	A	3107	2976	15.35
5	A	3100	2969	29.66
6	A	3077	2947	18.30
7	A	1502	1439	10.63
8	A	1470	1409	5.31
9	A	1424	1364	71.22
10	A	1322	1266	1.68
11	A	1262	1209	25.03
12	A	1205	1154	0.25
13	A	1164	1115	112.26
14	A	1080	1035	41.98
15	A	1002	960	12.40
16	A	915	877	1.87
17	A	758	726	3.32
18	A	605	579	2.80
19	A	454	434	4.20
20	A	183	175	1.62
21	A	3146	3014	36.86
22	A	3073	2944	41.64
23	A	1458	1396	2.93
24	A	1287	1233	0.12
25	A	1240	1188	0.35
26	A	1236	1184	0.16
27	A	1182	1132	0.04
28	A	1060	1015	7.55
29	A	947	907	3.19
30	A	937	898	0.79
31	A	781	748	0.63
32	A	401	384	38.42
33	A	300	288	65.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.655	0.000
C2	0.112	-0.445	1.074
C3	0.112	-0.445	-1.074
C4	0.675	-1.397	0.000
O5	-0.876	1.651	0.000
H6	1.068	1.189	0.000
H7	0.680	-0.278	1.994
H8	-0.919	-0.719	1.334
H9	0.680	-0.278	-1.994
H10	-0.919	-0.719	-1.334
H11	1.769	-1.399	0.000
H12	0.321	-2.431	0.000
H13	-1.736	1.223	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5377	1.5377	2.1281	1.4028	1.0955	2.2739	2.1750	2.2739	2.1750	2.6399	3.0934	1.9328
C2	1.5377		2.1485	1.5419	2.5544	2.1773	1.0942	1.0975	3.1252	2.6340	2.1938	2.2676	2.7110
C3	1.5377	2.1485		1.5419	2.5544	2.1773	3.1252	2.6340	1.0942	1.0975	2.1938	2.2676	2.7110
C4	2.1281	1.5419	1.5419		3.4203	2.6164	2.2869	2.1863	2.2869	2.1863	1.0946	1.0930	3.5603
O5	1.4028	2.5544	2.5544	3.4203		1.9979	3.1811	2.7206	3.1811	2.7206	4.0379	4.2543	0.9611
H6	1.0955	2.1773	2.1773	2.6164	1.9979		2.5063	3.0611	2.5063	3.0611	2.6822	3.6970	2.8042
H7	2.2739	1.0942	3.1252	2.2869	3.1811	2.5063		1.7847	3.9887	3.7188	2.5343	2.9568	3.4734
H8	2.1750	1.0975	2.6340	2.1863	2.7206	3.0611	1.7847		3.7188	2.6686	3.0773	2.4996	2.4937
H9	2.2739	3.1252	1.0942	2.2869	3.1811	2.5063	3.9887	3.7188		1.7847	2.5343	2.9568	3.4734
H10	2.1750	2.6340	1.0975	2.1863	2.7206	3.0611	3.7188	2.6686	1.7847		3.0773	2.4996	2.4937
H11	2.6399	2.1938	2.1938	1.0946	4.0379	2.6822	2.5343	3.0773	2.5343	3.0773		1.7787	4.3775
H12	3.0934	2.2676	2.2676	1.0930	4.2543	3.6970	2.9568	2.4996	2.9568	2.4996	1.7787		4.1929
H13	1.9328	2.7110	2.7110	3.5603	0.9611	2.8042	3.4734	2.4937	3.4734	2.4937	4.3775	4.1929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.425	C1	C2	H7	118.563
C1	C2	H8	110.128	C1	C3	C4	87.425
C1	C3	H9	118.563	C1	C3	H10	110.128
C1	O5	H13	108.248	C2	C1	C3	88.629
C2	C1	O5	120.546	C2	C1	H6	110.427
C2	C4	C3	88.324	C2	C4	H11	111.498
C2	C4	H12	117.756	C3	C1	O5	120.546
C3	C1	H6	110.427	C3	C4	H11	111.498
C3	C4	H12	117.756	C4	C2	H7	119.380
C4	C2	H8	110.729	C4	C3	H9	119.380
C4	C3	H10	110.729	O5	C1	H6	105.546
H7	C2	H8	109.043	H9	C3	H10	109.043
H11	C4	H12	108.798

All results from a given calculation for C₄H₈O (Cyclobutanol)

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	0.965
2	C	0.843
3	C	0.843
4	C	0.957
5	O	-0.529
6	H	-0.550
7	H	-0.397
8	H	-0.468
9	H	-0.397
10	H	-0.468
11	H	-0.451
12	H	-0.416
13	H	0.067

	x	y	z	Total
	-0.179	-1.663	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	7.560	-0.574	0.000
y	-0.574	8.071	0.000
z	0.000	0.000	7.973

<r²>	115.162
(<r²>)^1/2	10.731

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)