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	hartrees
Energy at 0K	-303.616586
Energy at 298.15K	-303.625535
HF Energy	-303.616586
Nuclear repulsion energy	233.996478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3767	3326	14.78
2	A	3526	3114	1.56
3	A	3525	3113	0.93
4	A	3504	3094	0.16
5	A	3488	3080	0.38
6	A	3388	2992	1.86
7	A	3380	2984	0.84
8	A	3351	2959	1.78
9	A	1929	1704	76.48
10	A	1700	1501	3.24
11	A	1691	1493	4.39
12	A	1676	1480	0.95
13	A	1646	1453	1.48
14	A	1585	1399	0.76
15	A	1526	1347	9.13
16	A	1495	1320	24.04
17	A	1431	1264	0.31
18	A	1401	1237	2.61
19	A	1368	1208	5.99
20	A	1302	1150	92.84
21	A	1213	1071	7.73
22	A	1163	1027	11.96
23	A	1148	1013	24.22
24	A	1002	885	2.11
25	A	951	840	3.66
26	A	898	793	2.60
27	A	801	707	5.95
28	A	678	599	42.83
29	A	620	548	39.06
30	A	533	471	29.22
31	A	399	352	1.60
32	A	333	294	1.25
33	A	238	210	0.01
34	A	184	163	0.13
35	A	94	83	0.05
36	A	42	38	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.204	-0.155	0.081
C2	-0.257	-0.401	0.541
C3	-1.283	0.190	-0.460
C4	-2.736	-0.030	0.010
O5	1.494	1.227	0.111
O6	2.044	-1.000	-0.280
H7	-0.404	-1.485	0.645
H8	-0.398	0.062	1.530
H9	-1.140	-0.278	-1.445
H10	-1.087	1.266	-0.574
H11	-3.442	0.397	-0.713
H12	-2.954	-1.100	0.113
H13	-2.907	0.450	0.982
H14	2.461	1.247	-0.219

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5509	2.5687	3.9429	1.4125	1.2448	2.1617	2.1708	2.8002	2.7752	4.7455	4.2638	4.2514	1.9072
C2	1.5509		1.5503	2.5626	2.4288	2.5155	1.0993	1.1008	2.1772	2.1709	3.5149	2.8188	2.8178	3.2680
C3	2.5687	1.5503		1.5426	3.0189	3.5382	2.1902	2.1808	1.1002	1.1001	2.1832	2.1867	2.1864	3.8984
C4	3.9429	2.5626	1.5426		4.4139	4.8864	2.8210	2.7897	2.1739	2.1770	1.0971	1.0971	1.0971	5.3569
O5	1.4125	2.4288	3.0189	4.4139		2.3264	3.3532	2.6364	3.4094	2.6711	5.0723	5.0195	4.5526	1.0221
O6	1.2448	2.5155	3.5382	4.8864	2.3264		2.6623	3.2202	3.4668	3.8765	5.6775	5.0144	5.3109	2.2857
H7	2.1617	1.0993	2.1902	2.8210	3.3532	2.6623		1.7825	2.5231	3.0858	3.8226	2.6324	3.1811	4.0525
H8	2.1708	1.1008	2.1808	2.7897	2.6364	3.2202	1.7825		3.0846	2.5202	3.7954	3.1445	2.5964	3.5551
H9	2.8002	2.1772	1.1002	2.1739	3.4094	3.4668	2.5231	3.0846		1.7735	2.5075	2.5280	3.0886	4.0989
H10	2.7752	2.1709	1.1001	2.1770	2.6711	3.8765	3.0858	2.5202	1.7735		2.5134	3.0910	2.5292	3.5665
H11	4.7455	3.5149	2.1832	1.0971	5.0723	5.6775	3.8226	3.7954	2.5075	2.5134		1.7784	1.7785	5.9843
H12	4.2638	2.8188	2.1867	1.0971	5.0195	5.0144	2.6324	3.1445	2.5280	3.0910	1.7784		1.7779	5.9110
H13	4.2514	2.8178	2.1864	1.0971	4.5526	5.3109	3.1811	2.5964	3.0886	2.5292	1.7785	1.7779		5.5579
H14	1.9072	3.2680	3.8984	5.3569	1.0221	2.2857	4.0525	3.5551	4.0989	3.5665	5.9843	5.9110	5.5579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.847	C1	C2	H7	108.097
C1	C2	H8	108.712	C1	O5	H14	101.941
C2	C1	O5	110.001	C2	C1	O6	127.918
C2	C3	C4	111.898	C2	C3	H9	109.279
C2	C3	H10	108.797	C3	C2	H7	110.342
C3	C2	H8	109.525	C3	C4	H11	110.462
C3	C4	H12	110.733	C3	C4	H13	110.714
C4	C3	H9	109.546	C4	C3	H10	109.795
O5	C1	O6	122.079	H7	C2	H8	108.229
H9	C3	H10	107.417	H11	C4	H12	108.290
H11	C4	H13	108.305	H12	C4	H13	108.249

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

using model chemistry: B1B95/STO-3G

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	0.212
2	C	-0.159
3	C	-0.133
4	C	-0.227
5	O	-0.234
6	O	-0.229
7	H	0.088
8	H	0.088
9	H	0.077
10	H	0.082
11	H	0.079
12	H	0.077
13	H	0.076
14	H	0.203

	x	y	z	Total
	-0.498	0.771	0.112	0.925
CHELPG
AIM
ESP

	x	y	z
x	4.897	0.041	-0.394
y	0.041	4.083	0.102
z	-0.394	0.102	2.830

<r²>	213.052
(<r²>)^1/2	14.596

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

using model chemistry: B1B95/STO-3G

States and conformations

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