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	hartrees
Energy at 0K	-307.688666
Energy at 298.15K	-307.698223
HF Energy	-307.688666
Nuclear repulsion energy	239.849425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3820	3615	88.27
2	A	3156	2986	15.25
3	A	3150	2980	22.17
4	A	3134	2966	21.41
5	A	3111	2944	0.45
6	A	3093	2927	11.81
7	A	3075	2909	10.58
8	A	3060	2896	16.75
9	A	1876	1775	383.91
10	A	1518	1437	10.26
11	A	1512	1430	9.64
12	A	1505	1424	2.22
13	A	1486	1406	9.74
14	A	1429	1352	5.48
15	A	1403	1328	44.09
16	A	1387	1312	47.74
17	A	1336	1264	2.33
18	A	1303	1233	2.27
19	A	1271	1203	28.23
20	A	1226	1160	145.27
21	A	1130	1069	6.63
22	A	1098	1039	78.22
23	A	1068	1011	5.93
24	A	939	888	1.95
25	A	907	858	2.04
26	A	888	840	8.66
27	A	765	724	20.85
28	A	739	699	33.22
29	A	644	609	82.35
30	A	594	562	50.52
31	A	444	420	3.25
32	A	338	320	1.15
33	A	263	249	0.03
34	A	191	181	0.19
35	A	106	101	0.25
36	A	58	55	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.147	0.081
C2	-0.237	-0.390	0.525
C3	-1.252	0.221	-0.447
C4	-2.683	-0.033	0.012
O5	1.495	1.166	0.114
O6	1.957	-0.982	-0.285
H7	-0.374	-1.468	0.602
H8	-0.370	0.052	1.516
H9	-1.098	-0.208	-1.440
H10	-1.066	1.293	-0.529
H11	-3.402	0.395	-0.687
H12	-2.885	-1.103	0.089
H13	-2.861	0.413	0.992
H14	2.407	1.248	-0.202

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5029	2.5137	3.8631	1.3504	1.1998	2.1039	2.1195	2.7379	2.7350	4.6754	4.1741	4.1779	1.8805
C2	1.5029		1.5327	2.5246	2.3649	2.4130	1.0891	1.0929	2.1532	2.1524	3.4791	2.7768	2.7836	3.1945
C3	2.5137	1.5327		1.5237	2.9591	3.4313	2.1738	2.1582	1.0929	1.0913	2.1703	2.1694	2.1670	3.8082
C4	3.8631	2.5246	1.5237		4.3481	4.7457	2.7823	2.7603	2.1567	2.1596	1.0902	1.0917	1.0919	5.2527
O5	1.3504	2.3649	2.9591	4.3481		2.2322	3.2666	2.5856	3.3203	2.6440	5.0221	4.9333	4.5075	0.9679
O6	1.1998	2.4130	3.4313	4.7457	2.2322		2.5417	3.1192	3.3564	3.7915	5.5481	4.8587	5.1763	2.2762
H7	2.1039	1.0891	2.1738	2.7823	3.2666	2.5417		1.7738	2.5067	3.0633	3.7820	2.5892	3.1427	3.9698
H8	2.1195	1.0929	2.1582	2.7603	2.5856	3.1192	1.7738		3.0550	2.4907	3.7635	3.1139	2.5708	3.4773
H9	2.7379	2.1532	1.0929	2.1567	3.3203	3.3564	2.5067	3.0550		1.7562	2.4980	2.5168	3.0678	3.9915
H10	2.7350	2.1524	1.0913	2.1596	2.6440	3.7915	3.0633	2.4907	1.7562		2.5077	3.0710	2.5119	3.4884
H11	4.6754	3.4791	2.1703	1.0902	5.0221	5.5481	3.7820	3.7635	2.4980	2.5077		1.7642	1.7648	5.8911
H12	4.1741	2.7768	2.1694	1.0917	4.9333	4.8587	2.5892	3.1139	2.5168	3.0710	1.7642		1.7647	5.7980
H13	4.1779	2.7836	2.1670	1.0919	4.5075	5.1763	3.1427	2.5708	3.0678	2.5119	1.7648	1.7647		5.4656
H14	1.8805	3.1945	3.8082	5.2527	0.9679	2.2762	3.9698	3.4773	3.9915	3.4884	5.8911	5.7980	5.4656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.802	C1	C2	H7	107.443
C1	C2	H8	108.443	C1	O5	H14	107.266
C2	C1	O5	111.849	C2	C1	O6	126.093
C2	C3	C4	111.385	C2	C3	H9	109.040
C2	C3	H10	109.068	C3	C2	H7	110.880
C3	C2	H8	109.425	C3	C4	H11	111.174
C3	C4	H12	111.012	C3	C4	H13	110.815
C4	C3	H9	109.932	C4	C3	H10	110.262
O5	C1	O6	122.048	H7	C2	H8	108.759
H9	C3	H10	107.044	H11	C4	H12	107.911
H11	C4	H13	107.950	H12	C4	H13	107.838

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

using model chemistry: M06-2X/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	0.301
2	C	-0.323
3	C	-0.278
4	C	-0.407
5	O	-0.337
6	O	-0.345
7	H	0.174
8	H	0.171
9	H	0.148
10	H	0.168
11	H	0.148
12	H	0.136
13	H	0.134
14	H	0.310

	x	y	z	Total
	-1.348	1.321	0.328	1.915
CHELPG
AIM
ESP

	x	y	z
x	9.228	-0.207	-0.311
y	-0.207	7.664	0.096
z	-0.311	0.096	6.570

<r²>	206.889
(<r²>)^1/2	14.384

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

using model chemistry: M06-2X/TZVP

States and conformations

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