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	hartrees
Energy at 0K	-307.458513
Energy at 298.15K	-307.467721
HF Energy	-307.458513
Nuclear repulsion energy	237.332842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3595	37.00
2	A	3038	3017	30.57
3	A	3032	3011	50.58
4	A	3008	2988	0.05
5	A	2986	2965	2.04
6	A	2982	2961	21.91
7	A	2962	2941	9.08
8	A	2961	2940	21.05
9	A	1762	1750	241.82
10	A	1457	1447	7.31
11	A	1449	1439	7.50
12	A	1439	1429	3.02
13	A	1403	1393	15.34
14	A	1364	1355	17.56
15	A	1361	1352	35.26
16	A	1310	1301	17.92
17	A	1281	1273	0.01
18	A	1242	1233	5.07
19	A	1208	1199	0.13
20	A	1122	1115	129.65
21	A	1084	1076	1.26
22	A	1074	1066	120.60
23	A	1031	1023	19.50
24	A	911	905	7.94
25	A	855	849	1.09
26	A	841	835	10.72
27	A	727	722	16.53
28	A	648	644	68.61
29	A	612	607	23.85
30	A	509	506	20.98
31	A	436	433	13.46
32	A	333	331	2.70
33	A	239	237	0.07
34	A	171	170	2.06
35	A	93	93	0.18
36	A	39	39	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.154	-0.077	-0.000
C2	-0.218	0.555	-0.000
C3	-1.359	-0.458	0.000
C4	-2.732	0.213	-0.000
O5	2.138	0.872	0.000
O6	1.398	-1.267	-0.000
H7	-0.277	1.225	0.874
H8	-0.277	1.224	-0.875
H9	-1.255	-1.114	0.877
H10	-1.255	-1.116	-0.875
H11	-3.538	-0.533	0.000
H12	-2.868	0.850	0.886
H13	-2.868	0.849	-0.888
H14	2.979	0.373	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5108	2.5419	3.8970	1.3670	1.2145	2.1228	2.1229	2.7664	2.7661	4.7147	4.2220	4.2217	1.8796
C2	1.5108		1.5263	2.5374	2.3770	2.4354	1.1028	1.1027	2.1528	2.1528	3.4944	2.8101	2.8101	3.2023
C3	2.5419	1.5263		1.5283	3.7414	2.8728	2.1833	2.1833	1.0999	1.0999	2.1807	2.1851	2.1850	4.4170
C4	3.8970	2.5374	1.5283		4.9144	4.3868	2.7959	2.7956	2.1703	2.1703	1.0984	1.1003	1.1003	5.7134
O5	1.3670	2.3770	3.7414	4.9144		2.2636	2.5920	2.5926	4.0288	4.0290	5.8476	5.0839	5.0840	0.9783
O6	1.2145	2.4354	2.8728	4.3868	2.2636		3.1266	3.1264	2.7989	2.7980	4.9903	4.8441	4.8435	2.2781
H7	2.1228	1.1028	2.1833	2.7959	2.5920	3.1266		1.7496	2.5353	3.0815	3.8068	2.6184	3.1561	3.4771
H8	2.1229	1.1027	2.1833	2.7956	2.5926	3.1264	1.7496		3.0815	2.5358	3.8066	3.1554	2.6180	3.4776
H9	2.7664	2.1528	1.0999	2.1703	4.0288	2.7989	2.5353	3.0815		1.7529	2.5135	2.5414	3.0932	4.5732
H10	2.7661	2.1528	1.0999	2.1703	4.0290	2.7980	3.0815	2.5358	1.7529		2.5135	3.0933	2.5413	4.5732
H11	4.7147	3.4944	2.1807	1.0984	5.8476	4.9903	3.8068	3.8066	2.5135	2.5135		1.7742	1.7742	6.5802
H12	4.2220	2.8101	2.1851	1.1003	5.0839	4.8441	2.6184	3.1554	2.5414	3.0933	1.7742		1.7741	5.9333
H13	4.2217	2.8101	2.1850	1.1003	5.0840	4.8435	3.1561	2.6180	3.0932	2.5413	1.7742	1.7741		5.9333
H14	1.8796	3.2023	4.4170	5.7134	0.9783	2.2781	3.4771	3.4776	4.5732	4.5732	6.5802	5.9333	5.9333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.635	C1	C2	H7	107.601
C1	C2	H8	107.612	C1	O5	H14	105.325
C2	C1	O5	111.272	C2	C1	O6	126.314
C2	C3	C4	112.340	C2	C3	H9	109.036
C2	C3	H10	109.038	C3	C2	H7	111.270
C3	C2	H8	111.276	C3	C4	H11	111.188
C3	C4	H12	111.420	C3	C4	H13	111.414
C4	C3	H9	110.273	C4	C3	H10	110.273
O5	C1	O6	122.414	H7	C2	H8	104.987
H9	C3	H10	105.651	H11	C4	H12	107.590
H11	C4	H13	107.586	H12	C4	H13	107.440

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

using model chemistry: PBEPBEultrafine/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	0.236
2	C	-0.185
3	C	-0.138
4	C	-0.295
5	O	-0.231
6	O	-0.271
7	H	0.107
8	H	0.107
9	H	0.094
10	H	0.094
11	H	0.101
12	H	0.089
13	H	0.089
14	H	0.203

	x	y	z	Total
	-0.351	1.401	0.000	1.444
CHELPG
AIM
ESP

	x	y	z
x	10.408	0.014	0.000
y	0.014	8.384	0.000
z	0.000	0.000	6.607

<r²>	214.869
(<r²>)^1/2	14.658

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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