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	hartrees
Energy at 0K	-232.397386
Energy at 298.15K	-232.407086
Nuclear repulsion energy	185.347398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3702	16.23
2	A	3159	3016	47.57
3	A	3141	2998	18.27
4	A	3095	2955	27.43
5	A	3092	2952	22.83
6	A	3071	2932	13.89
7	A	1514	1445	8.70
8	A	1488	1420	5.60
9	A	1442	1377	70.13
10	A	1348	1287	0.79
11	A	1276	1218	21.50
12	A	1222	1166	0.56
13	A	1174	1121	116.21
14	A	1090	1041	39.35
15	A	1003	957	9.19
16	A	917	876	1.08
17	A	761	726	3.14
18	A	608	581	2.53
19	A	456	435	3.96
20	A	182	174	1.48
21	A	3141	2998	32.95
22	A	3067	2928	38.26
23	A	1473	1406	1.22
24	A	1299	1240	0.66
25	A	1255	1198	0.40
26	A	1249	1192	0.26
27	A	1192	1138	0.01
28	A	1054	1006	8.42
29	A	948	905	4.24
30	A	938	896	0.89
31	A	786	750	0.78
32	A	403	385	39.66
33	A	303	289	64.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.109	0.659	0.000
C2	0.109	-0.447	1.077
C3	0.109	-0.447	-1.077
C4	0.668	-1.403	0.000
O5	-0.864	1.658	0.000
H6	1.071	1.182	0.000
H7	0.677	-0.286	1.995
H8	-0.918	-0.717	1.342
H9	0.677	-0.286	-1.995
H10	-0.918	-0.717	-1.342
H11	1.760	-1.413	0.000
H12	0.311	-2.433	0.000
H13	-1.722	1.229	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5443	1.5443	2.1366	1.3947	1.0940	2.2794	2.1804	2.2794	2.1804	2.6497	3.0990	1.9180
C2	1.5443		2.1547	1.5447	2.5575	2.1767	1.0911	1.0954	3.1285	2.6429	2.1952	2.2684	2.7064
C3	1.5443	2.1547		1.5447	2.5575	2.1767	3.1285	2.6429	1.0911	1.0954	2.1952	2.2684	2.7064
C4	2.1366	1.5447	1.5447		3.4231	2.6160	2.2865	2.1882	2.2865	2.1882	1.0923	1.0901	3.5552
O5	1.3947	2.5575	2.5575	3.4231		1.9925	3.1835	2.7292	3.1835	2.7292	4.0398	4.2567	0.9591
H6	1.0940	2.1767	2.1767	2.6160	1.9925		2.5076	3.0603	2.5076	3.0603	2.6851	3.6938	2.7929
H7	2.2794	1.0911	3.1285	2.2865	3.1835	2.5076		1.7773	3.9898	3.7244	2.5344	2.9538	3.4687
H8	2.1804	1.0954	2.6429	2.1882	2.7292	3.0603	1.7773		3.7244	2.6849	3.0758	2.5015	2.4975
H9	2.2794	3.1285	1.0911	2.2865	3.1835	2.5076	3.9898	3.7244		1.7773	2.5344	2.9538	3.4687
H10	2.1804	2.6429	1.0954	2.1882	2.7292	3.0603	3.7244	2.6849	1.7773		3.0758	2.5015	2.4975
H11	2.6497	2.1952	2.1952	1.0923	4.0398	2.6851	2.5344	3.0758	2.5344	3.0758		1.7718	4.3712
H12	3.0990	2.2684	2.2684	1.0901	4.2567	3.6938	2.9538	2.5015	2.9538	2.5015	1.7718		4.1888
H13	1.9180	2.7064	2.7064	3.5552	0.9591	2.7929	3.4687	2.4975	3.4687	2.4975	4.3712	4.1888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.525	C1	C2	H7	118.728
C1	C2	H8	110.223	C1	C3	C4	87.525
C1	C3	H9	118.728	C1	C3	H10	110.223
C1	O5	H13	107.701	C2	C1	C3	88.470
C2	C1	O5	120.869	C2	C1	H6	110.008
C2	C4	C3	88.443	C2	C4	H11	111.552
C2	C4	H12	117.802	C3	C1	O5	120.869
C3	C1	H6	110.008	C3	C4	H11	111.552
C3	C4	H12	117.802	C4	C2	H7	119.329
C4	C2	H8	110.813	C4	C3	H9	119.329
C4	C3	H10	110.813	O5	C1	H6	105.741
H7	C2	H8	108.749	H9	C3	H10	108.749
H11	C4	H12	108.559

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: mPW1PW91/6-31G(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	0.157
2	C	-0.304
3	C	-0.304
4	C	-0.270
5	O	-0.465
6	H	0.124
7	H	0.129
8	H	0.121
9	H	0.129
10	H	0.121
11	H	0.137
12	H	0.131
13	H	0.294

	x	y	z	Total
	-0.355	-1.430	0.000	1.474
CHELPG
AIM
ESP

	x	y	z
x	6.674	-0.359	0.000
y	-0.359	6.770	0.000
z	0.000	0.000	6.650

<r²>	114.734
(<r²>)^1/2	10.711

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)