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	hartrees
Energy at 0K	-307.715071
Energy at 298.15K	-307.724454
HF Energy	-307.715071
Nuclear repulsion energy	239.338880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3624	59.52
2	A	3124	3004	24.80
3	A	3109	2990	29.15
4	A	3104	2985	25.69
5	A	3074	2956	1.01
6	A	3063	2945	17.60
7	A	3042	2925	13.23
8	A	3033	2917	21.82
9	A	1834	1764	321.53
10	A	1503	1445	9.13
11	A	1492	1435	8.78
12	A	1490	1432	1.27
13	A	1475	1418	7.50
14	A	1408	1354	2.60
15	A	1384	1331	58.68
16	A	1370	1318	21.27
17	A	1324	1273	2.15
18	A	1291	1241	0.66
19	A	1258	1210	20.79
20	A	1204	1157	141.87
21	A	1114	1071	8.34
22	A	1077	1036	92.91
23	A	1056	1016	3.76
24	A	924	888	1.70
25	A	895	861	1.69
26	A	879	845	8.56
27	A	757	728	22.09
28	A	746	717	18.12
29	A	626	602	71.50
30	A	586	563	49.74
31	A	430	413	3.08
32	A	328	315	0.90
33	A	242	233	0.02
34	A	183	176	0.06
35	A	94	90	0.36
36	A	29	28	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.133	0.103
C2	-0.239	-0.196	0.617
C3	-1.258	0.095	-0.492
C4	-2.692	0.008	0.010
O5	1.621	1.139	0.014
O6	1.842	-1.075	-0.228
H7	-0.395	-1.197	1.018
H8	-0.360	0.529	1.425
H9	-1.106	-0.617	-1.308
H10	-1.066	1.089	-0.903
H11	-3.401	0.215	-0.793
H12	-2.915	-0.986	0.402
H13	-2.876	0.730	0.809
H14	2.514	1.086	-0.356

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5023	2.5113	3.8670	1.3522	1.2032	2.1034	2.1286	2.7225	2.7405	4.6725	4.1855	4.1983	1.8703
C2	1.5023		1.5334	2.5351	2.3676	2.4123	1.0900	1.0921	2.1525	2.1547	3.4867	2.7988	2.8015	3.1883
C3	2.5113	1.5334		1.5217	3.1041	3.3241	2.1660	2.1607	1.0932	1.0927	2.1678	2.1714	2.1714	3.9021
C4	3.8670	2.5351	1.5217		4.4589	4.6680	2.7826	2.7770	2.1542	2.1549	1.0913	1.0923	1.0924	5.3285
O5	1.3522	2.3676	3.1041	4.4589		2.2386	3.2454	2.5078	3.5029	2.8398	5.1702	5.0247	4.5855	0.9673
O6	1.2032	2.4123	3.3241	4.6680	2.2386		2.5640	3.1868	3.1734	3.6875	5.4294	4.8000	5.1573	2.2670
H7	2.1034	1.0900	2.1660	2.7826	3.2454	2.5640		1.7736	2.4999	3.0600	3.7827	2.6024	3.1479	3.9448
H8	2.1286	1.0921	2.1607	2.7770	2.5078	3.1868	1.7736		3.0557	2.4961	3.7774	3.1417	2.5982	3.4262
H9	2.7225	2.1525	1.0932	2.1542	3.5029	3.1734	2.4999	3.0557		1.7537	2.4945	2.5164	3.0703	4.1125
H10	2.7405	2.1547	1.0927	2.1549	2.8398	3.6875	3.0600	2.4961	1.7537		2.4957	3.0706	2.5172	3.6214
H11	4.6725	3.4867	2.1678	1.0913	5.1702	5.4294	3.7827	3.7774	2.4945	2.4957		1.7631	1.7633	5.9947
H12	4.1855	2.7988	2.1714	1.0923	5.0247	4.8000	2.6024	3.1417	2.5164	3.0706	1.7631		1.7639	5.8602
H13	4.1983	2.8015	2.1714	1.0924	4.5855	5.1573	3.1479	2.5982	3.0703	2.5172	1.7633	1.7639		5.5258
H14	1.8703	3.1883	3.9021	5.3285	0.9673	2.2670	3.9448	3.4262	4.1125	3.6214	5.9947	5.8602	5.5258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.628	C1	C2	H7	107.397
C1	C2	H8	109.237	C1	O5	H14	106.293
C2	C1	O5	111.968	C2	C1	O6	125.791
C2	C3	C4	112.157	C2	C3	H9	108.915
C2	C3	H10	109.119	C3	C2	H7	110.156
C3	C2	H8	109.618	C3	C4	H11	111.049
C3	C4	H12	111.276	C3	C4	H13	111.269
C4	C3	H9	109.852	C4	C3	H10	109.939
O5	C1	O6	122.223	H7	C2	H8	108.736
H9	C3	H10	106.702	H11	C4	H12	107.693
H11	C4	H13	107.703	H12	C4	H13	107.676

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

using model chemistry: B3PW91/cc-pVTZ

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	0.274
2	C	-0.147
3	C	-0.162
4	C	-0.280
5	O	-0.258
6	O	-0.315
7	H	0.104
8	H	0.098
9	H	0.099
10	H	0.098
11	H	0.097
12	H	0.090
13	H	0.088
14	H	0.212

	x	y	z	Total
	-1.140	1.410	0.192	1.823
CHELPG
AIM
ESP

	x	y	z
x	9.678	-0.056	-0.307
y	-0.056	7.766	0.023
z	-0.307	0.023	6.812

<r²>	207.515
(<r²>)^1/2	14.405

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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