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	hartrees
Energy at 0K	-231.048903
Energy at 298.15K	-231.058855
HF Energy	-231.048903
Nuclear repulsion energy	186.227700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4166	3776	41.08
2	A'	3251	2947	111.29
3	A'	3235	2932	19.27
4	A'	3211	2911	10.37
5	A'	3194	2895	32.14
6	A'	3174	2877	31.35
7	A'	1641	1487	11.15
8	A'	1608	1458	3.08
9	A'	1562	1416	83.72
10	A'	1436	1301	0.52
11	A'	1391	1261	17.87
12	A'	1315	1192	0.54
13	A'	1248	1131	157.27
14	A'	1178	1068	27.67
15	A'	1043	945	8.69
16	A'	973	882	0.99
17	A'	810	735	5.12
18	A'	658	596	3.63
19	A'	491	445	4.44
20	A'	192	174	1.67
21	A"	3230	2927	53.51
22	A"	3169	2872	49.19
23	A"	1599	1450	1.85
24	A"	1424	1291	0.91
25	A"	1376	1247	0.19
26	A"	1359	1232	0.39
27	A"	1297	1176	0.02
28	A"	1133	1027	10.01
29	A"	1014	919	5.33
30	A"	977	885	0.45
31	A"	848	768	0.14
32	A"	422	382	29.20
33	A"	298	270	95.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.661	0.000
C2	0.117	-0.437	1.075
C3	0.117	-0.437	-1.075
C4	0.655	-1.406	0.000
O5	-0.872	1.637	0.000
H6	1.059	1.191	0.000
H7	0.701	-0.276	1.971
H8	-0.897	-0.696	1.362
H9	0.701	-0.276	-1.971
H10	-0.897	-0.696	-1.362
H11	1.736	-1.448	0.000
H12	0.270	-2.415	0.000
H13	-1.723	1.238	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5371	1.5371	2.1356	1.3892	1.0812	2.2588	2.1734	2.2588	2.1734	2.6590	3.0798	1.9277
C2	1.5371		2.1505	1.5439	2.5368	2.1669	1.0812	1.0849	3.1056	2.6522	2.1910	2.2562	2.7102
C3	1.5371	2.1505		1.5439	2.5368	2.1669	3.1056	2.6522	1.0812	1.0849	2.1910	2.2562	2.7102
C4	2.1356	1.5439	1.5439		3.4041	2.6277	2.2721	2.1837	2.2721	2.1837	1.0821	1.0802	3.5554
O5	1.3892	2.5368	2.5368	3.4041		1.9822	3.1646	2.7010	3.1646	2.7010	4.0395	4.2095	0.9394
H6	1.0812	2.1669	2.1669	2.6277	1.9822		2.4824	3.0400	2.4824	3.0400	2.7241	3.6910	2.7822
H7	2.2588	1.0812	3.1056	2.2721	3.1646	2.4824		1.7610	3.9413	3.7197	2.5159	2.9403	3.4709
H8	2.1734	1.0849	2.6522	2.1837	2.7010	3.0400	1.7610		3.7197	2.7237	3.0588	2.4847	2.5048
H9	2.2588	3.1056	1.0812	2.2721	3.1646	2.4824	3.9413	3.7197		1.7610	2.5159	2.9403	3.4709
H10	2.1734	2.6522	1.0849	2.1837	2.7010	3.0400	3.7197	2.7237	1.7610		3.0588	2.4847	2.5048
H11	2.6590	2.1910	2.1910	1.0821	4.0395	2.7241	2.5159	3.0588	2.5159	3.0588		1.7563	4.3791
H12	3.0798	2.2562	2.2562	1.0802	4.2095	3.6910	2.9403	2.4847	2.9403	2.4847	1.7563		4.1610
H13	1.9277	2.7102	2.7102	3.5554	0.9394	2.7822	3.4709	2.5048	3.4709	2.5048	4.3791	4.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.761	C1	C2	H7	118.191
C1	C2	H8	110.793	C1	C3	C4	87.761
C1	C3	H9	118.191	C1	C3	H10	110.793
C1	O5	H13	110.259	C2	C1	C3	88.781
C2	C1	O5	120.122	C2	C1	H6	110.499
C2	C4	C3	88.289	C2	C4	H11	111.896
C2	C4	H12	117.502	C3	C1	O5	120.122
C3	C1	H6	110.499	C3	C4	H11	111.896
C3	C4	H12	117.502	C4	C2	H7	118.826
C4	C2	H8	111.135	C4	C3	H9	118.826
C4	C3	H10	111.135	O5	C1	H6	106.045
H7	C2	H8	108.770	H9	C3	H10	108.770
H11	C4	H12	108.634

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/Def2TZVPP

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	0.255
2	C	-0.108
3	C	-0.108
4	C	-0.082
5	O	-0.431
6	H	0.034
7	H	0.046
8	H	0.028
9	H	0.046
10	H	0.028
11	H	0.048
12	H	0.045
13	H	0.198

	x	y	z	Total
	-0.252	-1.668	0.000	1.687
CHELPG
AIM
ESP

	x	y	z
x	6.803	-0.400	0.000
y	-0.400	7.125	0.000
z	0.000	0.000	7.074

<r²>	114.452
(<r²>)^1/2	10.698

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)