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	hartrees
Energy at 0K	-307.531239
Energy at 298.15K	-307.540654
HF Energy	-307.205239
Nuclear repulsion energy	238.938421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3589	65.18
2	A	3149	3005	26.56
3	A	3132	2989	31.23
4	A	3128	2985	30.21
5	A	3103	2962	0.08
6	A	3082	2942	19.69
7	A	3064	2924	11.86
8	A	3055	2916	22.90
9	A	1806	1723	314.58
10	A	1527	1457	8.36
11	A	1518	1449	8.31
12	A	1513	1444	1.32
13	A	1496	1428	5.68
14	A	1436	1370	2.68
15	A	1404	1340	10.70
16	A	1375	1313	50.24
17	A	1342	1280	5.31
18	A	1313	1254	3.29
19	A	1275	1217	9.85
20	A	1213	1158	133.19
21	A	1129	1078	5.55
22	A	1088	1038	117.49
23	A	1057	1008	6.80
24	A	927	885	1.34
25	A	905	864	2.66
26	A	877	837	13.50
27	A	764	730	6.45
28	A	729	696	33.79
29	A	619	591	72.35
30	A	578	552	58.50
31	A	436	416	2.94
32	A	334	319	1.17
33	A	247	235	0.03
34	A	187	179	0.06
35	A	95	91	0.26
36	A	33	32	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.146	0.088
C2	-0.238	-0.328	0.560
C3	-1.260	0.204	-0.454
C4	-2.695	-0.032	0.006
O5	1.545	1.163	0.087
O6	1.924	-1.024	-0.279
H7	-0.388	-1.394	0.727
H8	-0.361	0.194	1.511
H9	-1.095	-0.288	-1.415
H10	-1.087	1.270	-0.609
H11	-3.408	0.350	-0.724
H12	-2.894	-1.097	0.142
H13	-2.889	0.468	0.956
H14	2.452	1.196	-0.253

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5043	2.5223	3.8758	1.3599	1.2079	2.1017	2.1240	2.7293	2.7615	4.6840	4.1819	4.2041	1.8816
C2	1.5043		1.5355	2.5358	2.3723	2.4208	1.0885	1.0917	2.1542	2.1551	3.4869	2.7960	2.7960	3.1972
C3	2.5223	1.5355		1.5256	3.0130	3.4167	2.1702	2.1611	1.0924	1.0907	2.1698	2.1721	2.1710	3.8472
C4	3.8758	2.5358	1.5256		4.4057	4.7322	2.7740	2.7861	2.1552	2.1584	1.0901	1.0912	1.0914	5.2976
O5	1.3599	2.3723	3.0130	4.4057		2.2493	3.2684	2.5688	3.3666	2.7247	5.0842	4.9810	4.5711	0.9692
O6	1.2079	2.4208	3.4167	4.7322	2.2493		2.5476	3.1472	3.3087	3.7996	5.5236	4.8363	5.1875	2.2819
H7	2.1017	1.0885	2.1702	2.7740	3.2684	2.5476		1.7712	2.5124	3.0611	3.7772	2.5904	3.1264	3.9663
H8	2.1240	1.0917	2.1611	2.7861	2.5688	3.1472	1.7712		3.0554	2.4857	3.7822	3.1552	2.6023	3.4681
H9	2.7293	2.1542	1.0924	2.1552	3.3666	3.3087	2.5124	3.0554		1.7548	2.4965	2.5126	3.0683	4.0171
H10	2.7615	2.1551	1.0907	2.1584	2.7247	3.7996	3.0611	2.4857	1.7548		2.4991	3.0706	2.5175	3.5579
H11	4.6840	3.4869	2.1698	1.0901	5.0842	5.5236	3.7772	3.7822	2.4965	2.4991		1.7627	1.7632	5.9393
H12	4.1819	2.7960	2.1721	1.0912	4.9810	4.8363	2.5904	3.1552	2.5126	3.0706	1.7627		1.7641	5.8300
H13	4.2041	2.7960	2.1710	1.0914	4.5711	5.1875	3.1264	2.6023	3.0683	2.5175	1.7632	1.7641		5.5240
H14	1.8816	3.1972	3.8472	5.2976	0.9692	2.2819	3.9663	3.4681	4.0171	3.5579	5.9393	5.8300	5.5240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.142	C1	C2	H7	107.216
C1	C2	H8	108.765	C1	O5	H14	106.564
C2	C1	O5	111.742	C2	C1	O6	126.040
C2	C3	C4	111.872	C2	C3	H9	108.947
C2	C3	H10	109.115	C3	C2	H7	110.433
C3	C2	H8	109.535	C3	C4	H11	111.010
C3	C4	H12	111.125	C3	C4	H13	111.029
C4	C3	H9	109.715	C4	C3	H10	110.068
O5	C1	O6	122.205	H7	C2	H8	108.658
H9	C3	H10	106.993	H11	C4	H12	107.821
H11	C4	H13	107.849	H12	C4	H13	107.858

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

using model chemistry: B2PLYP/TZVP

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	0.190
2	C	-0.192
3	C	-0.197
4	C	-0.328
5	O	-0.282
6	O	-0.296
7	H	0.130
8	H	0.122
9	H	0.109
10	H	0.124
11	H	0.123
12	H	0.107
13	H	0.104
14	H	0.286

	x	y	z	Total
	-1.243	1.306	0.279	1.824
CHELPG
AIM
ESP

	x	y	z
x	9.361	-0.159	-0.317
y	-0.159	7.851	0.102
z	-0.317	0.102	6.672

<r²>	208.605
(<r²>)^1/2	14.443

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

using model chemistry: B2PLYP/TZVP

States and conformations

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