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	hartrees
Energy at 0K	-307.615620
Energy at 298.15K	-307.625133
HF Energy	-307.615620
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3589	61.59
2	A	3163	3000	32.41
3	A	3150	2987	26.89
4	A	3144	2982	31.60
5	A	3123	2962	0.17
6	A	3086	2927	24.93
7	A	3074	2916	7.01
8	A	3066	2908	25.88
9	A	1894	1797	316.35
10	A	1547	1468	6.51
11	A	1539	1460	8.52
12	A	1536	1457	1.72
13	A	1516	1438	8.41
14	A	1461	1385	4.81
15	A	1430	1357	36.37
16	A	1413	1341	45.29
17	A	1357	1287	1.70
18	A	1328	1259	1.66
19	A	1291	1224	26.24
20	A	1242	1178	148.36
21	A	1141	1082	7.68
22	A	1114	1057	71.79
23	A	1072	1017	2.79
24	A	944	896	0.68
25	A	915	868	2.81
26	A	898	852	6.46
27	A	775	735	12.99
28	A	744	705	50.26
29	A	636	603	79.46
30	A	587	557	49.31
31	A	437	415	3.50
32	A	341	324	1.28
33	A	266	252	0.06
34	A	193	183	0.03
35	A	99	94	0.24
36	A	57	54	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.143	0.080
C2	-0.236	-0.385	0.524
C3	-1.263	0.218	-0.448
C4	-2.696	-0.036	0.014
O5	1.502	1.169	0.112
O6	1.970	-0.986	-0.282
H7	-0.374	-1.465	0.610
H8	-0.371	0.062	1.516
H9	-1.112	-0.217	-1.443
H10	-1.083	1.295	-0.540
H11	-3.417	0.381	-0.696
H12	-2.896	-1.109	0.107
H13	-2.881	0.425	0.992
H14	2.417	1.232	-0.206

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5079	2.5296	3.8825	1.3505	1.2072	2.1112	2.1271	2.7570	2.7558	4.6962	4.1935	4.2048	1.8684
C2	1.5079		1.5365	2.5359	2.3677	2.4241	1.0927	1.0966	2.1595	2.1608	3.4917	2.7880	2.8049	3.1914
C3	2.5296	1.5365		1.5271	2.9769	3.4532	2.1781	2.1624	1.0967	1.0951	2.1749	2.1765	2.1754	3.8243
C4	3.8825	2.5359	1.5271		4.3686	4.7704	2.7912	2.7693	2.1599	2.1631	1.0945	1.0957	1.0959	5.2722
O5	1.3505	2.3677	2.9769	4.3686		2.2398	3.2722	2.5899	3.3426	2.6691	5.0474	4.9532	4.5320	0.9705
O6	1.2072	2.4241	3.4532	4.7704	2.2398		2.5529	3.1322	3.3817	3.8189	5.5729	4.8827	5.2093	2.2633
H7	2.1112	1.0927	2.1781	2.7912	3.2722	2.5529		1.7757	2.5139	3.0731	3.7916	2.5966	3.1626	3.9659
H8	2.1271	1.0966	2.1624	2.7693	2.5899	3.1322	1.7757		3.0633	2.5011	3.7779	3.1196	2.5893	3.4799
H9	2.7570	2.1595	1.0967	2.1599	3.3426	3.3817	2.5139	3.0633		1.7607	2.4960	2.5260	3.0768	4.0102
H10	2.7558	2.1608	1.0951	2.1631	2.6691	3.8189	3.0731	2.5011	1.7607		2.5118	3.0796	2.5172	3.5163
H11	4.6962	3.4917	2.1749	1.0945	5.0474	5.5729	3.7916	3.7779	2.4960	2.5118		1.7705	1.7710	5.9163
H12	4.1935	2.7880	2.1765	1.0957	4.9532	4.8827	2.5966	3.1196	2.5260	3.0796	1.7705		1.7705	5.8142
H13	4.2048	2.8049	2.1754	1.0959	4.5320	5.2093	3.1626	2.5893	3.0768	2.5172	1.7710	1.7705		5.4911
H14	1.8684	3.1914	3.8243	5.2722	0.9705	2.2633	3.9659	3.4799	4.0102	3.5163	5.9163	5.8142	5.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.378	C1	C2	H7	107.468
C1	C2	H8	108.475	C1	O5	H14	106.064
C2	C1	O5	111.738	C2	C1	O6	126.100
C2	C3	C4	111.737	C2	C3	H9	109.047
C2	C3	H10	109.242	C3	C2	H7	110.739
C3	C2	H8	109.277	C3	C4	H11	111.048
C3	C4	H12	111.099	C3	C4	H13	110.996
C4	C3	H9	109.721	C4	C3	H10	110.072
O5	C1	O6	122.155	H7	C2	H8	108.394
H9	C3	H10	106.895	H11	C4	H12	107.875
H11	C4	H13	107.902	H12	C4	H13	107.773

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

using model chemistry: wB97X-D/6-31G*

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	0.574
2	C	-0.378
3	C	-0.314
4	C	-0.498
5	O	-0.582
6	O	-0.470
7	H	0.194
8	H	0.188
9	H	0.172
10	H	0.182
11	H	0.172
12	H	0.167
13	H	0.165
14	H	0.427

	x	y	z	Total
	-1.136	1.337	0.284	1.777
CHELPG
AIM
ESP

	x	y	z
x	8.247	-0.115	-0.313
y	-0.115	6.938	0.116
z	-0.313	0.116	5.774

<r²>	207.874
(<r²>)^1/2	14.418

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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