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	hartrees
Energy at 0K	-231.205652
Energy at 298.15K	-231.215231
Nuclear repulsion energy	186.027295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3653	11.50
2	A	3077	3028	24.22
3	A	3060	3011	14.05
4	A	3012	2964	22.03
5	A	2992	2944	28.89
6	A	2975	2927	6.51
7	A	1436	1413	15.04
8	A	1411	1388	10.99
9	A	1368	1346	69.97
10	A	1305	1284	6.13
11	A	1220	1201	40.96
12	A	1177	1158	20.06
13	A	1154	1136	63.96
14	A	1043	1027	54.93
15	A	997	981	5.68
16	A	897	883	1.01
17	A	739	728	2.26
18	A	590	580	2.54
19	A	446	439	5.08
20	A	192	189	1.96
21	A	3060	3011	29.96
22	A	2975	2927	22.67
23	A	1390	1368	3.45
24	A	1233	1213	0.10
25	A	1192	1173	0.02
26	A	1190	1171	0.80
27	A	1134	1116	0.03
28	A	1025	1008	8.27
29	A	932	917	1.43
30	A	903	889	3.36
31	A	757	745	1.23
32	A	406	400	43.44
33	A	283	279	58.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.655	0.000
C2	0.102	-0.449	1.068
C3	0.102	-0.449	-1.068
C4	0.689	-1.381	0.000
O5	-0.861	1.647	0.000
H6	1.079	1.174	0.000
H7	0.639	-0.286	2.015
H8	-0.943	-0.733	1.296
H9	0.639	-0.286	-2.015
H10	-0.943	-0.733	-1.296
H11	1.791	-1.339	0.000
H12	0.381	-2.436	0.000
H13	-1.727	1.206	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5360	1.5360	2.1184	1.3829	1.1061	2.2877	2.1671	2.2877	2.1671	2.6129	3.1033	1.9106
C2	1.5360		2.1363	1.5341	2.5422	2.1747	1.1005	1.1063	3.1335	2.5999	2.1874	2.2730	2.6881
C3	1.5360	2.1363		1.5341	2.5422	2.1747	3.1335	2.5999	1.1005	1.1063	2.1874	2.2730	2.6881
C4	2.1184	1.5341	1.5341		3.4016	2.5844	2.2932	2.1819	2.2932	2.1819	1.1023	1.0993	3.5395
O5	1.3829	2.5422	2.5422	3.4016		1.9965	3.1700	2.7114	3.1700	2.7114	3.9938	4.2679	0.9725
H6	1.1061	2.1747	2.1747	2.5844	1.9965		2.5270	3.0663	2.5270	3.0663	2.6123	3.6768	2.8062
H7	2.2877	1.1005	3.1335	2.2932	3.1700	2.5270		1.7941	4.0295	3.6960	2.5481	2.9573	3.4477
H8	2.1671	1.1063	2.5999	2.1819	2.7114	3.0663	1.7941		3.6960	2.5914	3.0849	2.5161	2.4604
H9	2.2877	3.1335	1.1005	2.2932	3.1700	2.5270	4.0295	3.6960		1.7941	2.5481	2.9573	3.4477
H10	2.1671	2.5999	1.1063	2.1819	2.7114	3.0663	3.6960	2.5914	1.7941		3.0849	2.5161	2.4604
H11	2.6129	2.1874	2.1874	1.1023	3.9938	2.6123	2.5481	3.0849	2.5481	3.0849		1.7858	4.3420
H12	3.1033	2.2730	2.2730	1.0993	4.2679	3.6768	2.9573	2.5161	2.9573	2.5161	1.7858		4.2080
H13	1.9106	2.6881	2.6881	3.5395	0.9725	2.8062	3.4477	2.4604	3.4477	2.4604	4.3420	4.2080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.261	C1	C2	H7	119.475
C1	C2	H8	109.121	C1	C3	C4	87.261
C1	C3	H9	119.475	C1	C3	H10	109.121
C1	O5	H13	107.130	C2	C1	C3	88.120
C2	C1	O5	121.047	C2	C1	H6	109.721
C2	C4	C3	88.256	C2	C4	H11	111.075
C2	C4	H12	118.413	C3	C1	O5	121.047
C3	C1	H6	109.721	C3	C4	H11	111.075
C3	C4	H12	118.413	C4	C2	H7	120.119
C4	C2	H8	110.402	C4	C3	H9	120.119
C4	C3	H10	110.402	O5	C1	H6	106.130
H7	C2	H8	108.783	H9	C3	H10	108.783
H11	C4	H12	108.415

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: LSDA/6-31G(2df,p)

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	0.107
2	C	-0.315
3	C	-0.315
4	C	-0.273
5	O	-0.392
6	H	0.122
7	H	0.132
8	H	0.118
9	H	0.132
10	H	0.118
11	H	0.140
12	H	0.133
13	H	0.293

	x	y	z	Total
	-0.405	-1.345	0.000	1.405
CHELPG
AIM
ESP

	x	y	z
x	7.007	-0.355	0.000
y	-0.355	6.937	0.000
z	0.000	0.000	6.843

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)