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	hartrees
Energy at 0K	-304.425981
Energy at 298.15K	-304.435408
HF Energy	-304.425981
Nuclear repulsion energy	239.220438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3315	10.50
2	A	3076	3025	18.03
3	A	3069	3018	16.34
4	A	3054	3004	4.70
5	A	3038	2988	3.99
6	A	3003	2954	13.77
7	A	2978	2929	14.82
8	A	2971	2923	1.64
9	A	1791	1762	191.68
10	A	1505	1481	12.94
11	A	1500	1476	14.52
12	A	1490	1465	5.90
13	A	1453	1429	7.68
14	A	1403	1380	12.05
15	A	1363	1341	36.16
16	A	1346	1323	9.71
17	A	1309	1288	2.97
18	A	1276	1255	7.13
19	A	1246	1225	1.02
20	A	1152	1134	75.29
21	A	1119	1100	11.08
22	A	1085	1067	74.54
23	A	1052	1035	77.90
24	A	933	918	5.44
25	A	885	871	1.40
26	A	859	845	10.41
27	A	754	741	26.26
28	A	701	689	83.88
29	A	606	596	59.43
30	A	549	540	45.08
31	A	435	428	5.21
32	A	352	346	1.23
33	A	253	249	0.02
34	A	204	201	0.03
35	A	106	104	0.06
36	A	49	48	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.159	0.034
C2	-0.217	-0.617	0.258
C3	-1.253	0.361	-0.281
C4	-2.666	-0.112	0.020
O5	1.254	1.211	0.141
O6	2.176	-0.844	-0.196
H7	-0.323	-1.619	-0.193
H8	-0.370	-0.732	1.352
H9	-1.112	0.476	-1.373
H10	-1.054	1.348	0.170
H11	-3.419	0.596	-0.369
H12	-2.856	-1.100	-0.438
H13	-2.819	-0.210	1.111
H14	2.218	1.469	-0.007

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4933	2.5145	3.8528	1.3756	1.2249	2.1121	2.1184	2.7684	2.7036	4.6841	4.1769	4.1478	1.9275
C2	1.4933		1.5228	2.5115	2.3490	2.4462	1.1039	1.1108	2.1567	2.1374	3.4803	2.7709	2.7678	3.2170
C3	2.5145	1.5228		1.5195	2.6811	3.6355	2.1890	2.1540	1.1066	1.1041	2.1799	2.1737	2.1712	3.6541
C4	3.8528	2.5115	1.5195		4.1388	4.9016	2.7941	2.7256	2.1679	2.1801	1.1037	1.1058	1.1061	5.1332
O5	1.3756	2.3490	2.6811	4.1388		2.2769	3.2566	2.8066	2.9033	2.3121	4.7406	4.7502	4.4212	1.0088
O6	1.2249	2.4462	3.6355	4.9016	2.2769		2.6161	2.9816	3.7328	3.9204	5.7794	5.0436	5.2014	2.3206
H7	2.1121	1.1039	2.1890	2.7941	3.2566	2.6161		1.7819	2.5301	3.0773	3.8106	2.5967	3.1486	4.0029
H8	2.1184	1.1108	2.1540	2.7256	2.8066	2.9816	1.7819		3.0709	2.4881	3.7438	3.0847	2.5150	3.6590
H9	2.7684	2.1567	1.1066	2.1679	2.9033	3.7328	2.5301	3.0709		1.7732	2.5189	2.5294	3.0907	3.7331
H10	2.7036	2.1374	1.1041	2.1801	2.3121	3.9204	3.0773	2.4881	1.7732		2.5396	3.1001	2.5356	3.2787
H11	4.6841	3.4803	2.1799	1.1037	4.7406	5.7794	3.8106	3.7438	2.5189	2.5396		1.7885	1.7885	5.7153
H12	4.1769	2.7709	2.1737	1.1058	4.7502	5.0436	2.5967	3.0847	2.5294	3.1001	1.7885		1.7868	5.7029
H13	4.1478	2.7678	2.1712	1.1061	4.4212	5.2014	3.1486	2.5150	3.0907	2.5356	1.7885	1.7868		5.4256
H14	1.9275	3.2170	3.6541	5.1332	1.0088	2.3206	4.0029	3.6590	3.7331	3.2787	5.7153	5.7029	5.4256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.955	C1	C2	H7	107.883
C1	C2	H8	107.978	C1	O5	H14	106.864
C2	C1	O5	109.855	C2	C1	O6	128.024
C2	C3	C4	111.287	C2	C3	H9	109.192
C2	C3	H10	107.848	C3	C2	H7	111.906
C3	C2	H8	108.746	C3	C4	H11	111.419
C3	C4	H12	110.798	C3	C4	H13	110.578
C4	C3	H9	110.287	C4	C3	H10	111.414
O5	C1	O6	122.115	H7	C2	H8	107.142
H9	C3	H10	106.663	H11	C4	H12	108.084
H11	C4	H13	108.066	H12	C4	H13	107.763

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

using model chemistry: LSDA/3-21G

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	0.531
2	C	-0.507
3	C	-0.430
4	C	-0.630
5	O	-0.502
6	O	-0.428
7	H	0.246
8	H	0.255
9	H	0.221
10	H	0.238
11	H	0.218
12	H	0.212
13	H	0.211
14	H	0.367

	x	y	z	Total
	-0.876	1.157	0.294	1.480
CHELPG
AIM
ESP

	x	y	z
x	8.197	0.065	-0.251
y	0.065	6.755	0.057
z	-0.251	0.057	5.161

<r²>	205.767
(<r²>)^1/2	14.345

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

using model chemistry: LSDA/3-21G

States and conformations

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