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	hartrees
Energy at 0K	-307.334621
Energy at 298.15K	-307.343879
HF Energy	-307.334621
Nuclear repulsion energy	237.025160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3562	3511	27.97
2	A	3069	3025	36.07
3	A	3063	3019	27.61
4	A	3055	3012	20.27
5	A	3026	2983	0.93
6	A	2994	2952	30.89
7	A	2983	2940	14.49
8	A	2981	2939	10.59
9	A	1795	1769	264.34
10	A	1490	1469	5.62
11	A	1482	1460	8.01
12	A	1476	1455	1.25
13	A	1453	1432	4.59
14	A	1393	1373	2.11
15	A	1351	1331	25.18
16	A	1343	1323	31.53
17	A	1297	1279	1.58
18	A	1261	1243	1.41
19	A	1233	1215	15.13
20	A	1176	1160	131.38
21	A	1092	1076	8.22
22	A	1054	1039	68.92
23	A	1037	1022	19.75
24	A	907	894	1.47
25	A	871	858	3.08
26	A	851	839	9.19
27	A	742	732	14.46
28	A	713	703	48.80
29	A	619	610	60.00
30	A	559	551	39.76
31	A	417	411	3.18
32	A	324	319	0.89
33	A	248	244	0.05
34	A	183	181	0.03
35	A	100	99	0.19
36	A	38	37	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.147	0.077
C2	-0.236	-0.405	0.508
C3	-1.275	0.238	-0.434
C4	-2.713	-0.048	0.012
O5	1.494	1.189	0.120
O6	2.004	-0.987	-0.283
H7	-0.371	-1.498	0.553
H8	-0.373	-0.001	1.529
H9	-1.118	-0.145	-1.460
H10	-1.097	1.327	-0.475
H11	-3.442	0.414	-0.676
H12	-2.917	-1.133	0.038
H13	-2.904	0.352	1.023
H14	2.426	1.244	-0.194

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5152	2.5504	3.9083	1.3705	1.2212	2.1210	2.1407	2.7760	2.7795	4.7293	4.2276	4.2355	1.8789
C2	1.5152		1.5433	2.5515	2.3842	2.4456	1.1018	1.1062	2.1722	2.1697	3.5142	2.8180	2.8215	3.2096
C3	2.5504	1.5433		1.5321	2.9797	3.5035	2.1917	2.1736	1.1059	1.1042	2.1869	2.1904	2.1891	3.8437
C4	3.9083	2.5515	1.5321		4.3860	4.8183	2.8070	2.7892	2.1720	2.1761	1.1032	1.1044	1.1046	5.3033
O5	1.3705	2.3842	2.9797	4.3860		2.2714	3.2992	2.6241	3.3314	2.6619	5.0585	4.9855	4.5672	0.9855
O6	1.2212	2.4456	3.5035	4.8183	2.2714		2.5691	3.1470	3.4409	3.8740	5.6364	4.9338	5.2528	2.2731
H7	2.1210	1.1018	2.1917	2.8070	3.2992	2.5691		1.7867	2.5372	3.0921	3.8201	2.6233	3.1721	3.9879
H8	2.1407	1.1062	2.1736	2.7892	2.6241	3.1470	1.7867		3.0834	2.5103	3.8012	3.1588	2.6057	3.5147
H9	2.7760	2.1722	1.1059	2.1720	3.3314	3.4409	2.5372	3.0834		1.7716	2.5150	2.5405	3.0990	4.0126
H10	2.7795	2.1697	1.1042	2.1761	2.6619	3.8740	3.0921	2.5103	1.7716		2.5234	3.1022	2.5413	3.5360
H11	4.7293	3.5142	2.1869	1.1032	5.0585	5.6364	3.8201	3.8012	2.5150	2.5234		1.7826	1.7829	5.9460
H12	4.2276	2.8180	2.1904	1.1044	4.9855	4.9338	2.6233	3.1588	2.5405	3.1022	1.7826		1.7824	5.8533
H13	4.2355	2.8215	2.1891	1.1046	4.5672	5.2528	3.1721	2.6057	3.0990	2.5413	1.7829	1.7824		5.5403
H14	1.8789	3.2096	3.8437	5.3033	0.9855	2.2731	3.9879	3.5147	4.0126	3.5360	5.9460	5.8533	5.5403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.997	C1	C2	H7	107.229
C1	C2	H8	108.492	C1	O5	H14	104.596
C2	C1	O5	111.324	C2	C1	O6	126.356
C2	C3	C4	112.123	C2	C3	H9	109.045
C2	C3	H10	108.951	C3	C2	H7	110.809
C3	C2	H8	109.135	C3	C4	H11	111.119
C3	C4	H12	111.327	C3	C4	H13	111.211
C4	C3	H9	109.786	C4	C3	H10	110.209
O5	C1	O6	122.316	H7	C2	H8	108.031
H9	C3	H10	106.562	H11	C4	H12	107.699
H11	C4	H13	107.716	H12	C4	H13	107.589

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

using model chemistry: PBEPBE/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	0.508
2	C	-0.356
3	C	-0.293
4	C	-0.485
5	O	-0.525
6	O	-0.428
7	H	0.181
8	H	0.178
9	H	0.163
10	H	0.173
11	H	0.164
12	H	0.162
13	H	0.160
14	H	0.397

	x	y	z	Total
	-1.082	1.252	0.261	1.675
CHELPG
AIM
ESP

	x	y	z
x	8.943	-0.027	-0.345
y	-0.027	7.222	0.087
z	-0.345	0.087	5.904

<r²>	210.775
(<r²>)^1/2	14.518

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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