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	hartrees
Energy at 0K	-59.406903
Energy at 298.15K	-59.416357
HF Energy	-59.406903
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3829	56.46
2	A	3175	3175	55.23
3	A	3153	3153	54.49
4	A	3149	3149	61.21
5	A	3126	3126	0.04
6	A	3106	3106	30.87
7	A	3091	3091	18.80
8	A	3073	3073	39.70
9	A	1854	1854	376.10
10	A	1528	1528	9.50
11	A	1518	1518	10.55
12	A	1514	1514	1.54
13	A	1500	1500	11.62
14	A	1443	1443	9.32
15	A	1413	1413	27.06
16	A	1386	1386	47.86
17	A	1336	1336	2.72
18	A	1302	1302	0.97
19	A	1275	1275	54.16
20	A	1220	1220	155.16
21	A	1126	1126	9.88
22	A	1093	1093	54.77
23	A	1068	1068	5.99
24	A	937	937	2.19
25	A	896	896	1.38
26	A	880	880	9.62
27	A	758	758	12.16
28	A	731	731	35.73
29	A	617	617	84.72
30	A	576	576	60.43
31	A	426	426	3.21
32	A	334	334	1.30
33	A	271	271	0.06
34	A	188	188	0.02
35	A	98	98	0.25
36	A	68	68	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.144	0.088
C2	-0.245	-0.342	0.559
C3	-1.270	0.197	-0.473
C4	-2.716	-0.028	0.015
O5	1.548	1.172	0.093
O6	1.955	-1.018	-0.278
H7	-0.390	-1.418	0.723
H8	-0.374	0.187	1.517
H9	-1.117	-0.315	-1.437
H10	-1.089	1.270	-0.640
H11	-3.443	0.349	-0.721
H12	-2.916	-1.100	0.173
H13	-2.894	0.494	0.970
H14	2.462	1.199	-0.240

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5215	2.5436	3.9066	1.3643	1.2197	2.1253	2.1423	2.7688	2.7771	4.7273	4.2152	4.2249	1.8800
C2	1.5215		1.5501	2.5495	2.3924	2.4495	1.0982	1.1013	2.1778	2.1783	3.5132	2.8034	2.8080	3.2160
C3	2.5436	1.5501		1.5430	3.0344	3.4514	2.1932	2.1816	1.1021	1.1007	2.1933	2.1936	2.1930	3.8711
C4	3.9066	2.5495	1.5430		4.4302	4.7840	2.8007	2.7906	2.1790	2.1817	1.1009	1.1025	1.1028	5.3280
O5	1.3643	2.3924	3.0344	4.4302		2.2591	3.2956	2.5869	3.4130	2.7382	5.1234	5.0099	4.5782	0.9739
O6	1.2197	2.4495	3.4514	4.7840	2.2591		2.5811	3.1777	3.3575	3.8252	5.5865	4.8929	5.2308	2.2750
H7	2.1253	1.0982	2.1932	2.8007	3.2956	2.5811		1.7898	2.5319	3.0933	3.8117	2.6048	3.1601	3.9889
H8	2.1423	1.1013	2.1816	2.7906	2.5869	3.1777	1.7898		3.0864	2.5170	3.8019	3.1504	2.5973	3.4866
H9	2.7688	2.1778	1.1021	2.1790	3.4130	3.3575	2.5319	3.0864		1.7737	2.5233	2.5393	3.0993	4.0660
H10	2.7771	2.1783	1.1007	2.1817	2.7382	3.8252	3.0933	2.5170	1.7737		2.5293	3.1012	2.5400	3.5746
H11	4.7273	3.5132	2.1933	1.1009	5.1234	5.5865	3.8117	3.8019	2.5233	2.5293		1.7827	1.7833	5.9860
H12	4.2152	2.8034	2.1936	1.1025	5.0099	4.8929	2.6048	3.1504	2.5393	3.1012	1.7827		1.7826	5.8642
H13	4.2249	2.8080	2.1930	1.1028	4.5782	5.2308	3.1601	2.5973	3.0993	2.5400	1.7833	1.7826		5.5368
H14	1.8800	3.2160	3.8711	5.3280	0.9739	2.2750	3.9889	3.4866	4.0660	3.5746	5.9860	5.8642	5.5368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.801	C1	C2	H7	107.340
C1	C2	H8	108.469	C1	O5	H14	105.819
C2	C1	O5	111.881	C2	C1	O6	126.298
C2	C3	C4	111.021	C2	C3	H9	109.227
C2	C3	H10	109.345	C3	C2	H7	110.658
C3	C2	H8	109.570	C3	C4	H11	111.004
C3	C4	H12	110.930	C3	C4	H13	110.863
C4	C3	H9	109.805	C4	C3	H10	110.099
O5	C1	O6	121.812	H7	C2	H8	108.920
H9	C3	H10	107.261	H11	C4	H12	108.007
H11	C4	H13	108.046	H12	C4	H13	107.861

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: wB97X-D/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	-0.127
2	C	-0.178
3	C	-0.268
4	C	-0.372
5	O	-0.350
6	O	-0.126
7	H	0.157
8	H	0.133
9	H	0.133
10	H	0.146
11	H	0.177
12	H	0.126
13	H	0.122
14	H	0.427

	x	y	z	Total
	-1.328	1.378	0.311	1.939
CHELPG
AIM
ESP

	x	y	z
x	8.649	-0.166	-0.308
y	-0.166	6.912	0.076
z	-0.308	0.076	5.881

<r²>	171.044
(<r²>)^1/2	13.078

All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)