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	hartrees
Energy at 0K	-307.537760
Energy at 298.15K	-307.529739
HF Energy	-307.738134
Nuclear repulsion energy	238.549367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3620	49.47
2	A	3119	3010	33.12
3	A	3107	2998	29.36
4	A	3101	2992	25.07
5	A	3074	2967	0.48
6	A	3049	2942	24.98
7	A	3034	2928	10.77
8	A	3032	2926	17.98
9	A	1844	1779	287.15
10	A	1510	1458	3.91
11	A	1500	1447	5.82
12	A	1494	1442	0.84
13	A	1474	1423	4.30
14	A	1416	1366	0.73
15	A	1382	1334	26.01
16	A	1373	1325	33.98
17	A	1325	1279	1.25
18	A	1295	1250	2.02
19	A	1260	1216	16.70
20	A	1207	1164	132.58
21	A	1114	1075	5.59
22	A	1077	1039	88.19
23	A	1046	1009	5.43
24	A	919	887	0.63
25	A	893	862	2.59
26	A	872	842	7.79
27	A	758	731	11.49
28	A	729	704	36.61
29	A	625	603	66.06
30	A	577	557	43.19
31	A	427	412	2.92
32	A	330	319	0.85
33	A	249	240	0.04
34	A	187	181	0.03
35	A	99	96	0.25
36	A	41	40	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	-0.147	0.078
C2	-0.233	-0.384	0.528
C3	-1.266	0.220	-0.442
C4	-2.705	-0.037	0.011
O5	1.507	1.172	0.111
O6	1.971	-0.989	-0.284
H7	-0.370	-1.464	0.618
H8	-0.363	0.064	1.520
H9	-1.111	-0.206	-1.441
H10	-1.085	1.296	-0.530
H11	-3.422	0.395	-0.694
H12	-2.914	-1.110	0.083
H13	-2.895	0.405	0.995
H14	2.420	1.236	-0.208

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5110	2.5375	3.8972	1.3571	1.2043	2.1119	2.1298	2.7576	2.7619	4.7075	4.2151	4.2233	1.8729
C2	1.5110		1.5408	2.5494	2.3711	2.4259	1.0924	1.0963	2.1630	2.1604	3.5029	2.8128	2.8160	3.1942
C3	2.5375	1.5408		1.5301	2.9840	3.4596	2.1821	2.1660	1.0967	1.0948	2.1774	2.1813	2.1804	3.8309
C4	3.8972	2.5494	1.5301		4.3834	4.7815	2.8027	2.7882	2.1627	2.1664	1.0942	1.0954	1.0956	5.2852
O5	1.3571	2.3711	2.9840	4.3834		2.2452	3.2756	2.5905	3.3409	2.6731	5.0544	4.9750	4.5554	0.9690
O6	1.2043	2.4259	3.4596	4.7815	2.2452		2.5543	3.1327	3.3838	3.8239	5.5832	4.9004	5.2217	2.2710
H7	2.1119	1.0924	2.1821	2.8027	3.2756	2.5543		1.7744	2.5236	3.0732	3.8065	2.6228	3.1640	3.9696
H8	2.1298	1.0963	2.1660	2.7882	2.5905	3.1327	1.7744		3.0659	2.4984	3.7907	3.1542	2.6088	3.4790
H9	2.7576	2.1630	1.0967	2.1627	3.3409	3.3838	2.5236	3.0659		1.7570	2.5023	2.5277	3.0808	4.0083
H10	2.7619	2.1604	1.0948	2.1664	2.6731	3.8239	3.0732	2.4984	1.7570		2.5099	3.0835	2.5290	3.5202
H11	4.7075	3.5029	2.1774	1.0942	5.0544	5.5832	3.8065	3.7907	2.5023	2.5099		1.7685	1.7689	5.9220
H12	4.2151	2.8128	2.1813	1.0954	4.9750	4.9004	2.6228	3.1542	2.5277	3.0835	1.7685		1.7683	5.8339
H13	4.2233	2.8160	2.1804	1.0956	4.5554	5.2217	3.1640	2.6088	3.0808	2.5290	1.7689	1.7683		5.5126
H14	1.8729	3.1942	3.8309	5.2852	0.9690	2.2710	3.9696	3.4790	4.0083	3.5202	5.9220	5.8339	5.5126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.593	C1	C2	H7	107.323
C1	C2	H8	108.427	C1	O5	H14	106.042
C2	C1	O5	111.420	C2	C1	O6	126.235
C2	C3	C4	112.226	C2	C3	H9	109.037
C2	C3	H10	108.950	C3	C2	H7	110.812
C3	C2	H8	109.273	C3	C4	H11	111.050
C3	C4	H12	111.296	C3	C4	H13	111.189
C4	C3	H9	109.734	C4	C3	H10	110.135
O5	C1	O6	122.342	H7	C2	H8	108.288
H9	C3	H10	106.591	H11	C4	H12	107.748
H11	C4	H13	107.759	H12	C4	H13	107.627

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

using model chemistry: G4

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	0.391
2	C	-0.268
3	C	-0.170
4	C	-0.381
5	O	-0.368
6	O	-0.339
7	H	0.126
8	H	0.124
9	H	0.111
10	H	0.119
11	H	0.118
12	H	0.120
13	H	0.118
14	H	0.299

	x	y	z	Total
	-1.143	1.294	0.287	1.750
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	208.869
(<r²>)^1/2	14.452

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

using model chemistry: G4

States and conformations

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