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	hartrees
Energy at 0K	-43.292862
Energy at 298.15K	-43.302453
Nuclear repulsion energy	103.157433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3688	13.75
2	A	3175	3039	91.46
3	A	3152	3018	28.23
4	A	3117	2984	17.61
5	A	3107	2974	33.88
6	A	3085	2953	23.85
7	A	1510	1445	13.11
8	A	1473	1410	7.39
9	A	1423	1362	89.74
10	A	1324	1267	2.99
11	A	1256	1202	23.32
12	A	1192	1141	10.24
13	A	1162	1112	116.35
14	A	1055	1010	40.22
15	A	997	955	6.18
16	A	908	869	4.31
17	A	744	712	4.35
18	A	587	562	3.63
19	A	439	420	4.48
20	A	186	178	2.19
21	A	3153	3018	29.73
22	A	3081	2950	50.43
23	A	1464	1402	1.96
24	A	1287	1232	0.45
25	A	1237	1184	0.91
26	A	1230	1177	0.00
27	A	1176	1126	0.00
28	A	1056	1011	12.47
29	A	947	906	4.18
30	A	935	895	2.46
31	A	759	726	3.57
32	A	399	382	51.98
33	A	298	285	69.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	0.660	0.000
C2	0.104	-0.456	1.085
C3	0.104	-0.456	-1.085
C4	0.700	-1.402	0.000
O5	-0.879	1.675	0.000
H6	1.074	1.182	0.000
H7	0.660	-0.286	2.018
H8	-0.931	-0.753	1.327
H9	0.660	-0.286	-2.018
H10	-0.931	-0.753	-1.327
H11	1.800	-1.367	0.000
H12	0.375	-2.452	0.000
H13	-1.744	1.239	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5566	1.5566	2.1471	1.4121	1.1016	2.2974	2.1980	2.2974	2.1980	2.6437	3.1238	1.9361
C2	1.5566		2.1705	1.5589	2.5847	2.1912	1.0995	1.1039	3.1577	2.6420	2.2108	2.2882	2.7316
C3	1.5566	2.1705		1.5589	2.5847	2.1912	3.1577	2.6420	1.0995	1.1039	2.2108	2.2882	2.7316
C4	2.1471	1.5589	1.5589		3.4585	2.6113	2.3070	2.2012	2.3070	2.2012	1.1006	1.0988	3.5985
O5	1.4121	2.5847	2.5847	3.4585		2.0135	3.2069	2.7677	3.2069	2.7677	4.0534	4.3126	0.9690
H6	1.1016	2.1912	2.1912	2.6113	2.0135		2.5299	3.0869	2.5299	3.0869	2.6510	3.7006	2.8183
H7	2.2974	1.0995	3.1577	2.3070	3.2069	2.5299		1.7969	4.0369	3.7342	2.5582	2.9744	3.4894
H8	2.1980	1.1039	2.6420	2.2012	2.7677	3.0869	1.7969		3.7342	2.6544	3.0986	2.5204	2.5278
H9	2.2974	3.1577	1.0995	2.3070	3.2069	2.5299	4.0369	3.7342		1.7969	2.5582	2.9744	3.4894
H10	2.1980	2.6420	1.1039	2.2012	2.7677	3.0869	3.7342	2.6544	1.7969		3.0986	2.5204	2.5278
H11	2.6437	2.2108	2.2108	1.1006	4.0534	2.6510	2.5582	3.0986	2.5582	3.0986		1.7912	4.3992
H12	3.1238	2.2882	2.2882	1.0988	4.3126	3.7006	2.9744	2.5204	2.9744	2.5204	1.7912		4.2554
H13	1.9361	2.7316	2.7316	3.5985	0.9690	2.8183	3.4894	2.5278	3.4894	2.5278	4.3992	4.2554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.130	C1	C2	H7	118.748
C1	C2	H8	110.255	C1	C3	C4	87.130
C1	C3	H9	118.748	C1	C3	H10	110.255
C1	O5	H13	107.331	C2	C1	C3	88.408
C2	C1	O5	120.996	C2	C1	H6	109.859
C2	C4	C3	88.244	C2	C4	H11	111.301
C2	C4	H12	117.815	C3	C1	O5	120.996
C3	C1	H6	109.859	C3	C4	H11	111.301
C3	C4	H12	117.815	C4	C2	H7	119.410
C4	C2	H8	110.347	C4	C3	H9	119.410
C4	C3	H10	110.347	O5	C1	H6	105.793
H7	C2	H8	109.266	H9	C3	H10	109.266
H11	C4	H12	109.056

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B1B95/CEP-31G*

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	-0.128
2	C	-0.285
3	C	-0.285
4	C	-0.327
5	O	-0.406
6	H	0.148
7	H	0.201
8	H	0.097
9	H	0.201
10	H	0.097
11	H	0.124
12	H	0.192
13	H	0.369

	x	y	z	Total
	-0.351	-1.756	0.000	1.791
CHELPG
AIM
ESP

	x	y	z
x	6.236	-0.547	0.000
y	-0.547	6.732	0.000
z	0.000	0.000	6.538

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)