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	hartrees
Energy at 0K	-306.946806
Energy at 298.15K	-306.956237
HF Energy	-305.962296
Nuclear repulsion energy	239.067258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3626	68.97
2	A	3175	3017	30.14
3	A	3166	3008	26.24
4	A	3161	3004	18.47
5	A	3137	2980	0.26
6	A	3100	2945	18.80
7	A	3084	2930	10.63
8	A	3072	2919	21.77
9	A	1841	1749	255.75
10	A	1527	1451	6.96
11	A	1520	1445	8.18
12	A	1514	1438	2.12
13	A	1496	1421	7.97
14	A	1431	1360	6.19
15	A	1408	1338	37.10
16	A	1389	1320	30.76
17	A	1341	1274	3.07
18	A	1299	1235	0.66
19	A	1276	1212	18.86
20	A	1223	1162	146.25
21	A	1134	1077	5.85
22	A	1098	1043	67.58
23	A	1080	1027	23.38
24	A	941	894	2.66
25	A	904	859	1.23
26	A	888	843	11.40
27	A	765	727	7.75
28	A	733	696	32.38
29	A	619	588	71.13
30	A	578	549	59.58
31	A	436	414	2.07
32	A	334	317	1.10
33	A	250	238	0.03
34	A	187	178	0.02
35	A	93	88	0.19
36	A	35	33	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.146	0.086
C2	-0.236	-0.359	0.551
C3	-1.252	0.218	-0.445
C4	-2.690	-0.040	0.001
O5	1.509	1.172	0.099
O6	1.946	-1.006	-0.286
H7	-0.384	-1.435	0.669
H8	-0.364	0.126	1.525
H9	-1.081	-0.237	-1.428
H10	-1.075	1.292	-0.551
H11	-3.405	0.370	-0.717
H12	-2.881	-1.114	0.094
H13	-2.882	0.423	0.974
H14	2.414	1.209	-0.238

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5063	2.5163	3.8732	1.3588	1.2090	2.1094	2.1289	2.7229	2.7506	4.6843	4.1754	4.1975	1.8610
C2	1.5063		1.5353	2.5351	2.3648	2.4245	1.0924	1.0953	2.1553	2.1556	3.4906	2.7884	2.7914	3.1789
C3	2.5163	1.5353		1.5278	2.9709	3.4270	2.1738	2.1624	1.0962	1.0941	2.1758	2.1721	2.1711	3.8032
C4	3.8732	2.5351	1.5278		4.3712	4.7436	2.7763	2.7852	2.1610	2.1652	1.0935	1.0944	1.0946	5.2603
O5	1.3588	2.3648	2.9709	4.3712		2.2544	3.2717	2.5759	3.3198	2.6671	5.0452	4.9492	4.5392	0.9672
O6	1.2090	2.4245	3.4270	4.7436	2.2544		2.5543	3.1459	3.3245	3.8047	5.5414	4.8426	5.1898	2.2642
H7	2.1094	1.0924	2.1738	2.7763	3.2717	2.5543		1.7802	2.5136	3.0666	3.7823	2.5822	3.1278	3.9553
H8	2.1289	1.0953	2.1624	2.7852	2.5759	3.1459	1.7802		3.0599	2.4849	3.7857	3.1493	2.5941	3.4644
H9	2.7229	2.1553	1.0962	2.1610	3.3198	3.3245	2.5136	3.0599		1.7626	2.5052	2.5151	3.0739	3.9649
H10	2.7506	2.1556	1.0941	2.1652	2.6671	3.8047	3.0666	2.4849	1.7626		2.5112	3.0768	2.5193	3.5045
H11	4.6843	3.4906	2.1758	1.0935	5.0452	5.5414	3.7823	3.7857	2.5052	2.5112		1.7706	1.7712	5.8990
H12	4.1754	2.7884	2.1721	1.0944	4.9492	4.8426	2.5822	3.1493	2.5151	3.0768	1.7706		1.7710	5.7918
H13	4.1975	2.7914	2.1711	1.0946	4.5392	5.1898	3.1278	2.5941	3.0739	2.5193	1.7712	1.7710		5.4898
H14	1.8610	3.1789	3.8032	5.2603	0.9672	2.2642	3.9553	3.4644	3.9649	3.5045	5.8990	5.7918	5.4898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.643	C1	C2	H7	107.456
C1	C2	H8	108.810	C1	O5	H14	105.034
C2	C1	O5	111.153	C2	C1	O6	126.136
C2	C3	C4	111.708	C2	C3	H9	108.833
C2	C3	H10	108.974	C3	C2	H7	110.502
C3	C2	H8	109.438	C3	C4	H11	111.122
C3	C4	H12	110.776	C3	C4	H13	110.687
C4	C3	H9	109.791	C4	C3	H10	110.247
O5	C1	O6	122.692	H7	C2	H8	108.924
H9	C3	H10	107.168	H11	C4	H12	108.045
H11	C4	H13	108.085	H12	C4	H13	108.007

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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