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	hartrees
Energy at 0K	-307.594997
Energy at 298.15K	-307.604419
HF Energy	-307.594997
Nuclear repulsion energy	239.611371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3623	68.76
2	A	3157	3034	32.08
3	A	3152	3030	22.86
4	A	3144	3022	19.96
5	A	3118	2997	0.19
6	A	3075	2955	29.29
7	A	3065	2946	0.19
8	A	3061	2942	27.07
9	A	1881	1808	327.24
10	A	1483	1426	5.80
11	A	1471	1414	7.66
12	A	1469	1412	1.46
13	A	1444	1388	8.48
14	A	1406	1352	57.98
15	A	1396	1342	24.01
16	A	1373	1320	10.08
17	A	1316	1265	2.53
18	A	1273	1224	4.15
19	A	1250	1201	43.51
20	A	1215	1168	123.62
21	A	1124	1081	6.86
22	A	1093	1051	30.68
23	A	1076	1034	19.62
24	A	941	904	1.78
25	A	891	856	3.66
26	A	874	840	5.25
27	A	757	728	19.16
28	A	716	688	46.35
29	A	625	601	66.86
30	A	572	549	38.77
31	A	435	418	3.21
32	A	334	321	0.96
33	A	253	243	0.02
34	A	190	183	0.01
35	A	95	92	0.19
36	A	43	42	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.146	0.050
C2	-0.227	-0.515	0.377
C3	-1.274	0.318	-0.355
C4	-2.691	-0.080	0.018
O5	1.402	1.183	0.147
O6	2.069	-0.912	-0.256
H7	-0.336	-1.584	0.160
H8	-0.352	-0.387	1.464
H9	-1.129	0.208	-1.440
H10	-1.103	1.379	-0.128
H11	-3.430	0.526	-0.522
H12	-2.887	-1.135	-0.222
H13	-2.872	0.052	1.094
H14	2.338	1.311	-0.075

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5018	2.5406	3.8827	1.3485	1.2045	2.1010	2.1074	2.7800	2.7610	4.7044	4.2051	4.1999	1.8582
C2	1.5018		1.5250	2.5274	2.3646	2.4145	1.0961	1.1019	2.1538	2.1479	3.4856	2.7958	2.7985	3.1814
C3	2.5406	1.5250		1.5184	2.8565	3.5631	2.1827	2.1574	1.1006	1.0985	2.1725	2.1751	2.1735	3.7564
C4	3.8827	2.5274	1.5184		4.2854	4.8395	2.7978	2.7666	2.1560	2.1613	1.0975	1.0992	1.0994	5.2188
O5	1.3485	2.3646	2.8565	4.2854		2.2346	3.2678	2.6978	3.1425	2.5284	4.9220	4.8891	4.5216	0.9706
O6	1.2045	2.4145	3.5631	4.8395	2.2346		2.5317	3.0162	3.5892	3.9154	5.6899	4.9609	5.2120	2.2460
H7	2.1010	1.0961	2.1827	2.7978	3.2678	2.5317		1.7704	2.5304	3.0751	3.8067	2.6182	3.1594	3.9483
H8	2.1074	1.1019	2.1574	2.7666	2.6978	3.0162	1.7704		3.0648	2.4938	3.7744	3.1346	2.5842	3.5344
H9	2.7800	2.1538	1.1006	2.1560	3.1425	3.5892	2.5304	3.0648		1.7593	2.4981	2.5254	3.0798	3.8860
H10	2.7610	2.1479	1.0985	2.1613	2.5284	3.9154	3.0751	2.4938	1.7593		2.5088	3.0840	2.5263	3.4430
H11	4.7044	3.4856	2.1725	1.0975	4.9220	5.6899	3.8067	3.7744	2.4981	2.5088		1.7731	1.7734	5.8384
H12	4.2051	2.7958	2.1751	1.0992	4.8891	4.9609	2.6182	3.1346	2.5254	3.0840	1.7731		1.7724	5.7710
H13	4.1999	2.7985	2.1735	1.0994	4.5216	5.2120	3.1594	2.5842	3.0798	2.5263	1.7734	1.7724		5.4862
H14	1.8582	3.1814	3.7564	5.2188	0.9706	2.2460	3.9483	3.5344	3.8860	3.4430	5.8384	5.7710	5.4862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.143	C1	C2	H7	106.905
C1	C2	H8	107.073	C1	O5	H14	105.335
C2	C1	O5	112.003	C2	C1	O6	125.941
C2	C3	C4	112.290	C2	C3	H9	109.162
C2	C3	H10	108.825	C3	C2	H7	111.719
C3	C2	H8	109.372	C3	C4	H11	111.280
C3	C4	H12	111.388	C3	C4	H13	111.245
C4	C3	H9	109.784	C4	C3	H10	110.331
O5	C1	O6	122.053	H7	C2	H8	107.307
H9	C3	H10	106.258	H11	C4	H12	107.642
H11	C4	H13	107.644	H12	C4	H13	107.446

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

using model chemistry: B1B95/cc-pVDZ

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	0.148
2	C	-0.014
3	C	-0.099
4	C	-0.041
5	O	-0.183
6	O	-0.251
7	H	0.046
8	H	0.059
9	H	0.034
10	H	0.044
11	H	0.033
12	H	0.035
13	H	0.032
14	H	0.158

	x	y	z	Total
	-1.180	1.242	0.330	1.745
CHELPG
AIM
ESP

	x	y	z
x	8.842	-0.039	-0.273
y	-0.039	7.182	0.031
z	-0.273	0.031	5.939

<r²>	207.669
(<r²>)^1/2	14.411

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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