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	hartrees
Energy at 0K	-307.664392
Energy at 298.15K
HF Energy	-307.664392
Nuclear repulsion energy	239.795947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3839	3839	84.97
2	A	3139	3139	21.52
3	A	3129	3129	21.29
4	A	3124	3124	18.44
5	A	3102	3102	0.02
6	A	3065	3065	21.82
7	A	3053	3053	3.08
8	A	3047	3047	17.98
9	A	1892	1892	364.58
10	A	1512	1512	9.22
11	A	1505	1505	10.01
12	A	1499	1499	2.10
13	A	1473	1473	10.44
14	A	1418	1418	8.42
15	A	1401	1401	55.05
16	A	1386	1386	21.47
17	A	1329	1329	1.29
18	A	1294	1294	1.49
19	A	1268	1268	60.85
20	A	1226	1226	134.10
21	A	1127	1127	6.41
22	A	1097	1097	59.35
23	A	1068	1068	7.54
24	A	937	937	1.93
25	A	899	899	2.75
26	A	882	882	7.50
27	A	759	759	29.33
28	A	729	729	36.84
29	A	642	642	77.16
30	A	589	589	44.95
31	A	435	435	3.03
32	A	337	337	1.05
33	A	232	232	0.02
34	A	192	192	0.06
35	A	86	86	0.27
36	A	31i	31i	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.151	0.067
C2	-0.233	-0.453	0.469
C3	-1.258	0.288	-0.397
C4	-2.687	-0.064	0.004
O5	1.453	1.171	0.137
O6	2.005	-0.950	-0.288
H7	-0.365	-1.533	0.399
H8	-0.359	-0.156	1.515
H9	-1.092	0.031	-1.447
H10	-1.090	1.363	-0.303
H11	-3.413	0.469	-0.613
H12	-2.873	-1.135	-0.108
H13	-2.875	0.201	1.048
H14	2.370	1.284	-0.146

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5051	2.5253	3.8742	1.3502	1.1984	2.1035	2.1173	2.7410	2.7578	4.6890	4.1795	4.1920	1.8727
C2	1.5051		1.5329	2.5281	2.3643	2.4142	1.0904	1.0946	2.1555	2.1514	3.4828	2.7868	2.7825	3.1892
C3	2.5253	1.5329		1.5257	2.9005	3.4915	2.1791	2.1589	1.0941	1.0920	2.1729	2.1715	2.1702	3.7702
C4	3.8742	2.5281	1.5257		4.3223	4.7841	2.7767	2.7772	2.1587	2.1635	1.0911	1.0927	1.0929	5.2357
O5	1.3502	2.3643	2.9005	4.3223		2.2324	3.2687	2.6346	3.2074	2.5877	4.9724	4.9078	4.5277	0.9661
O6	1.1984	2.4142	3.4915	4.7841	2.2324		2.5352	3.0772	3.4495	3.8638	5.6096	4.8845	5.1886	2.2685
H7	2.1035	1.0904	2.1791	2.7767	3.2687	2.5352		1.7728	2.5270	3.0670	3.7845	2.5897	3.1191	3.9639
H8	2.1173	1.0946	2.1589	2.7772	2.6346	3.0772	1.7728		3.0576	2.4790	3.7739	3.1485	2.5838	3.5039
H9	2.7410	2.1555	1.0941	2.1587	3.2074	3.4495	2.5270	3.0576		1.7562	2.5044	2.5145	3.0713	3.9051
H10	2.7578	2.1514	1.0920	2.1635	2.5877	3.8638	3.0670	2.4790	1.7562		2.5077	3.0748	2.5221	3.4641
H11	4.6890	3.4828	2.1729	1.0911	4.9724	5.6096	3.7845	3.7739	2.5044	2.5077		1.7659	1.7660	5.8578
H12	4.1795	2.7868	2.1715	1.0927	4.9078	4.8845	2.5897	3.1485	2.5145	3.0748	1.7659		1.7662	5.7738
H13	4.1920	2.7825	2.1702	1.0929	4.5277	5.1886	3.1191	2.5838	3.0713	2.5221	1.7660	1.7662		5.4868
H14	1.8727	3.1892	3.7702	5.2357	0.9661	2.2685	3.9639	3.5039	3.9051	3.4641	5.8578	5.7738	5.4868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.447	C1	C2	H7	107.197
C1	C2	H8	108.018	C1	O5	H14	106.717
C2	C1	O5	111.675	C2	C1	O6	126.124
C2	C3	C4	111.493	C2	C3	H9	109.127
C2	C3	H10	108.929	C3	C2	H7	111.213
C3	C2	H8	109.367	C3	C4	H11	111.185
C3	C4	H12	110.978	C3	C4	H13	110.864
C4	C3	H9	109.882	C4	C3	H10	110.384
O5	C1	O6	122.199	H7	C2	H8	108.463
H9	C3	H10	106.906	H11	C4	H12	107.929
H11	C4	H13	107.922	H12	C4	H13	107.820

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	0.384
2	C	-0.321
3	C	-0.318
4	C	-0.383
5	O	-0.364
6	O	-0.361
7	H	0.175
8	H	0.174
9	H	0.155
10	H	0.165
11	H	0.145
12	H	0.139
13	H	0.137
14	H	0.273

	x	y	z	Total
	-1.212	1.262	0.322	1.779
CHELPG
AIM
ESP

	x	y	z
x	8.900	-0.115	-0.303
y	-0.115	7.249	0.034
z	-0.303	0.034	6.130

<r²>	207.134
(<r²>)^1/2	14.392

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

using model chemistry: M06-2X/6-311G**

States and conformations

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