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	hartrees
Energy at 0K	-232.331642
Energy at 298.15K	-232.341127
Nuclear repulsion energy	182.789193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3627	5.26
2	A	3044	3027	62.52
3	A	3024	3008	21.55
4	A	2989	2973	30.70
5	A	2981	2965	25.94
6	A	2964	2948	13.91
7	A	1466	1458	3.26
8	A	1449	1441	3.98
9	A	1397	1389	57.85
10	A	1298	1291	1.07
11	A	1223	1216	10.15
12	A	1183	1176	0.01
13	A	1087	1081	125.26
14	A	1054	1048	29.50
15	A	943	938	13.30
16	A	870	865	0.02
17	A	725	721	2.67
18	A	592	588	2.54
19	A	435	432	3.71
20	A	161	160	1.22
21	A	3024	3007	38.02
22	A	2960	2944	45.16
23	A	1432	1425	0.13
24	A	1249	1242	1.43
25	A	1213	1206	0.18
26	A	1205	1199	0.23
27	A	1146	1140	0.00
28	A	994	989	4.98
29	A	901	896	6.57
30	A	878	873	0.60
31	A	759	755	0.53
32	A	388	385	45.90
33	A	298	296	47.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	0.672	0.000
C2	0.120	-0.450	1.095
C3	0.120	-0.450	-1.095
C4	0.646	-1.438	0.000
O5	-0.872	1.686	0.000
H6	1.080	1.212	0.000
H7	0.720	-0.293	2.003
H8	-0.913	-0.697	1.393
H9	0.720	-0.293	-2.003
H10	-0.913	-0.697	-1.393
H11	1.745	-1.501	0.000
H12	0.239	-2.458	0.000
H13	-1.738	1.240	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5674	1.5674	2.1740	1.4188	1.1018	2.3025	2.2095	2.3025	2.2095	2.7126	3.1315	1.9435
C2	1.5674		2.1902	1.5660	2.5969	2.2098	1.0994	1.1032	3.1597	2.7055	2.2232	2.2902	2.7402
C3	1.5674	2.1902		1.5660	2.5969	2.2098	3.1597	2.7055	1.0994	1.1032	2.2232	2.2902	2.7402
C4	2.1740	1.5660	1.5660		3.4730	2.6852	2.3087	2.2181	2.3087	2.2181	1.1001	1.0982	3.5857
O5	1.4188	2.5969	2.5969	3.4730		2.0092	3.2341	2.7606	3.2341	2.7606	4.1233	4.2897	0.9740
H6	1.1018	2.2098	2.2098	2.6852	2.0092		2.5311	3.0918	2.5311	3.0918	2.7930	3.7650	2.8188
H7	2.3025	1.0994	3.1597	2.3087	3.2341	2.5311		1.7890	4.0064	3.7900	2.5542	2.9886	3.5217
H8	2.2095	1.1032	2.7055	2.2181	2.7606	3.0918	1.7890		3.7900	2.7863	3.1062	2.5232	2.5250
H9	2.3025	3.1597	1.0994	2.3087	3.2341	2.5311	4.0064	3.7900		1.7890	2.5542	2.9886	3.5217
H10	2.2095	2.7055	1.1032	2.2181	2.7606	3.0918	3.7900	2.7863	1.7890		3.1062	2.5232	2.5250
H11	2.7126	2.2232	2.2232	1.1001	4.1233	2.7930	2.5542	3.1062	2.5542	3.1062		1.7839	4.4320
H12	3.1315	2.2902	2.2902	1.0982	4.2897	3.7650	2.9886	2.5232	2.9886	2.5232	1.7839		4.1932
H13	1.9435	2.7402	2.7402	3.5857	0.9740	2.8188	3.5217	2.5250	3.5217	2.5250	4.4320	4.1932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.867	C1	C2	H7	118.341
C1	C2	H8	110.445	C1	C3	C4	87.867
C1	C3	H9	118.341	C1	C3	H10	110.445
C1	O5	H13	107.157	C2	C1	C3	88.641
C2	C1	O5	120.751	C2	C1	H6	110.545
C2	C4	C3	88.745	C2	C4	H11	111.816
C2	C4	H12	117.469	C3	C1	O5	120.751
C3	C1	H6	110.545	C3	C4	H11	111.816
C3	C4	H12	117.469	C4	C2	H7	118.994
C4	C2	H8	111.222	C4	C3	H9	118.994
C4	C3	H10	111.222	O5	C1	H6	105.009
H7	C2	H8	108.629	H9	C3	H10	108.629
H11	C4	H12	108.487

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: BLYP/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	0.176
2	C	-0.217
3	C	-0.217
4	C	-0.174
5	O	-0.380
6	H	0.073
7	H	0.081
8	H	0.074
9	H	0.081
10	H	0.074
11	H	0.089
12	H	0.083
13	H	0.255

	x	y	z	Total
	-0.340	-1.359	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	6.954	-0.410	0.000
y	-0.410	7.085	0.000
z	0.000	0.000	6.891

<r²>	117.786
(<r²>)^1/2	10.853

All results from a given calculation for C4H8O (Cyclobutanol)

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

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)