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	hartrees
Energy at 0K	-307.042101
Energy at 298.15K	-307.051558
HF Energy	-305.915800
Nuclear repulsion energy	239.336250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3632	64.82
2	A	3173	3006	27.42
3	A	3164	2997	23.39
4	A	3159	2992	17.02
5	A	3135	2970	0.31
6	A	3102	2939	15.89
7	A	3088	2926	7.62
8	A	3081	2919	18.73
9	A	1876	1778	280.91
10	A	1541	1460	4.57
11	A	1531	1451	6.41
12	A	1527	1447	1.00
13	A	1506	1426	6.74
14	A	1446	1370	3.90
15	A	1427	1351	42.14
16	A	1405	1331	19.93
17	A	1347	1276	1.26
18	A	1316	1246	0.54
19	A	1285	1217	30.30
20	A	1239	1173	131.90
21	A	1139	1079	5.08
22	A	1107	1049	65.85
23	A	1076	1019	7.19
24	A	942	892	1.30
25	A	906	859	1.31
26	A	890	843	7.33
27	A	765	725	14.57
28	A	739	700	33.59
29	A	629	596	72.92
30	A	585	555	47.21
31	A	433	410	2.70
32	A	335	317	1.10
33	A	251	238	0.03
34	A	189	179	0.04
35	A	94	89	0.25
36	A	43	40	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.147	0.076
C2	-0.234	-0.401	0.520
C3	-1.255	0.236	-0.435
C4	-2.692	-0.045	0.007
O5	1.482	1.172	0.119
O6	1.976	-0.977	-0.288
H7	-0.372	-1.482	0.574
H8	-0.361	0.017	1.523
H9	-1.094	-0.155	-1.445
H10	-1.078	1.314	-0.479
H11	-3.410	0.410	-0.678
H12	-2.890	-1.120	0.037
H13	-2.879	0.357	1.007
H14	2.392	1.244	-0.194

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5081	2.5222	3.8785	1.3524	1.2034	2.1103	2.1237	2.7401	2.7500	4.6897	4.1900	4.1997	1.8608
C2	1.5081		1.5360	2.5356	2.3619	2.4226	1.0911	1.0945	2.1586	2.1565	3.4900	2.7939	2.7947	3.1792
C3	2.5222	1.5360		1.5290	2.9450	3.4547	2.1792	2.1636	1.0951	1.0930	2.1757	2.1762	2.1749	3.7911
C4	3.8785	2.5356	1.5290		4.3487	4.7691	2.7869	2.7810	2.1616	2.1650	1.0924	1.0935	1.0937	5.2480
O5	1.3524	2.3619	2.9450	4.3487		2.2422	3.2689	2.5889	3.2927	2.6327	5.0147	4.9372	4.5245	0.9647
O6	1.2034	2.4226	3.4547	4.7691	2.2422		2.5516	3.1194	3.3826	3.8226	5.5758	4.8796	5.1994	2.2612
H7	2.1103	1.0911	2.1792	2.7869	3.2689	2.5516		1.7743	2.5213	3.0698	3.7918	2.6003	3.1399	3.9566
H8	2.1237	1.0945	2.1636	2.7810	2.5889	3.1194	1.7743		3.0621	2.4913	3.7813	3.1461	2.5933	3.4684
H9	2.7401	2.1586	1.0951	2.1616	3.2927	3.3826	2.5213	3.0621		1.7576	2.5041	2.5208	3.0755	3.9588
H10	2.7500	2.1565	1.0930	2.1650	2.6327	3.8226	3.0698	2.4913	1.7576		2.5090	3.0781	2.5234	3.4821
H11	4.6897	3.4900	2.1757	1.0924	5.0147	5.5758	3.7918	3.7813	2.5041	2.5090		1.7672	1.7673	5.8814
H12	4.1900	2.7939	2.1762	1.0935	4.9372	4.8796	2.6003	3.1461	2.5208	3.0781	1.7672		1.7671	5.7914
H13	4.1997	2.7947	2.1749	1.0937	4.5245	5.1994	3.1399	2.5933	3.0755	2.5234	1.7673	1.7671		5.4781
H14	1.8608	3.1792	3.7911	5.2480	0.9647	2.2612	3.9566	3.4684	3.9588	3.4821	5.8814	5.7914	5.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.900	C1	C2	H7	107.481
C1	C2	H8	108.322	C1	O5	H14	105.633
C2	C1	O5	111.203	C2	C1	O6	126.258
C2	C3	C4	111.637	C2	C3	H9	109.103
C2	C3	H10	109.061	C3	C2	H7	110.959
C3	C2	H8	109.527	C3	C4	H11	111.097
C3	C4	H12	111.069	C3	C4	H13	110.957
C4	C3	H9	109.818	C4	C3	H10	110.211
O5	C1	O6	122.535	H7	C2	H8	108.548
H9	C3	H10	106.885	H11	C4	H12	107.893
H11	C4	H13	107.887	H12	C4	H13	107.791

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

using model chemistry: QCISD/6-31G(2df,p)

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

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