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	hartrees
Energy at 0K	-232.394221
Energy at 298.15K	-232.403930
Nuclear repulsion energy	184.959152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3659	7.42
2	A	3128	3011	77.72
3	A	3110	2994	24.62
4	A	3081	2966	13.14
5	A	3069	2954	32.47
6	A	3044	2931	23.45
7	A	1522	1465	10.69
8	A	1496	1440	7.54
9	A	1448	1394	66.08
10	A	1347	1297	2.70
11	A	1269	1222	34.14
12	A	1220	1175	0.75
13	A	1157	1114	134.88
14	A	1092	1051	37.42
15	A	993	956	10.16
16	A	911	877	1.24
17	A	759	730	4.42
18	A	610	587	3.10
19	A	455	438	5.30
20	A	181	174	1.97
21	A	3108	2992	43.74
22	A	3040	2926	47.41
23	A	1481	1426	3.28
24	A	1299	1251	0.17
25	A	1255	1208	0.67
26	A	1247	1201	0.09
27	A	1190	1145	0.06
28	A	1051	1012	10.66
29	A	948	913	7.81
30	A	930	896	0.03
31	A	789	760	0.89
32	A	409	394	67.73
33	A	318	306	64.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.660	0.000
C2	0.114	-0.446	1.079
C3	0.114	-0.446	-1.079
C4	0.660	-1.410	0.000
O5	-0.867	1.662	0.000
H6	1.069	1.193	0.000
H7	0.691	-0.284	1.993
H8	-0.914	-0.711	1.357
H9	0.691	-0.284	-1.993
H10	-0.914	-0.711	-1.357
H11	1.753	-1.440	0.000
H12	0.285	-2.435	0.000
H13	-1.730	1.236	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5458	1.5458	2.1411	1.4014	1.0939	2.2796	2.1857	2.2796	2.1857	2.6644	3.1004	1.9320
C2	1.5458		2.1586	1.5466	2.5631	2.1829	1.0927	1.0966	3.1299	2.6575	2.1999	2.2696	2.7198
C3	1.5458	2.1586		1.5466	2.5631	2.1829	3.1299	2.6575	1.0927	1.0966	2.1999	2.2696	2.7198
C4	2.1411	1.5466	1.5466		3.4301	2.6349	2.2888	2.1926	2.2888	2.1926	1.0932	1.0916	3.5662
O5	1.4014	2.5631	2.5631	3.4301		1.9918	3.1914	2.7337	3.1914	2.7337	4.0601	4.2561	0.9626
H6	1.0939	2.1829	2.1829	2.6349	1.9918		2.5091	3.0655	2.5091	3.0655	2.7206	3.7120	2.7998
H7	2.2796	1.0927	3.1299	2.2888	3.1914	2.5091		1.7779	3.9852	3.7389	2.5364	2.9601	3.4854
H8	2.1857	1.0966	2.6575	2.1926	2.7337	3.0655	1.7779		3.7389	2.7146	3.0796	2.5010	2.5102
H9	2.2796	3.1299	1.0927	2.2888	3.1914	2.5091	3.9852	3.7389		1.7779	2.5364	2.9601	3.4854
H10	2.1857	2.6575	1.0966	2.1926	2.7337	3.0655	3.7389	2.7146	1.7779		3.0796	2.5010	2.5102
H11	2.6644	2.1999	2.1999	1.0932	4.0601	2.7206	2.5364	3.0796	2.5364	3.0796		1.7728	4.3929
H12	3.1004	2.2696	2.2696	1.0916	4.2561	3.7120	2.9601	2.5010	2.9601	2.5010	1.7728		4.1889
H13	1.9320	2.7198	2.7198	3.5662	0.9626	2.7998	3.4854	2.5102	3.4854	2.5102	4.3929	4.1889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.639	C1	C2	H7	118.524
C1	C2	H8	110.466	C1	C3	C4	87.639
C1	C3	H9	118.524	C1	C3	H10	110.466
C1	O5	H13	108.180	C2	C1	C3	88.570
C2	C1	O5	120.768	C2	C1	H6	110.401
C2	C4	C3	88.509	C2	C4	H11	111.742
C2	C4	H12	117.654	C3	C1	O5	120.768
C3	C1	H6	110.401	C3	C4	H11	111.742
C3	C4	H12	117.654	C4	C2	H7	119.269
C4	C2	H8	110.953	C4	C3	H9	119.269
C4	C3	H10	110.953	O5	C1	H6	105.251
H7	C2	H8	108.602	H9	C3	H10	108.602
H11	C4	H12	108.465

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/6-311G*

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	0.016
2	C	-0.454
3	C	-0.454
4	C	-0.445
5	O	-0.557
6	H	0.216
7	H	0.222
8	H	0.206
9	H	0.222
10	H	0.206
11	H	0.226
12	H	0.222
13	H	0.374

	x	y	z	Total
	-0.382	-1.596	0.000	1.641
CHELPG
AIM
ESP

	x	y	z
x	6.863	-0.385	0.000
y	-0.385	6.978	0.000
z	0.000	0.000	6.920

<r²>	109.336
(<r²>)^1/2	10.456

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)