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	hartrees
Energy at 0K	-307.745093
Energy at 298.15K	-307.754439
HF Energy	-307.745093
Nuclear repulsion energy	237.878448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3564	46.70
2	A	3118	3032	35.87
3	A	3106	3020	33.94
4	A	3100	3014	31.55
5	A	3072	2987	0.79
6	A	3041	2957	30.73
7	A	3030	2946	4.92
8	A	3025	2941	33.06
9	A	1824	1773	299.20
10	A	1499	1457	3.58
11	A	1489	1448	5.97
12	A	1485	1444	0.66
13	A	1463	1423	5.35
14	A	1408	1369	0.70
15	A	1376	1338	32.45
16	A	1363	1325	35.38
17	A	1317	1281	3.00
18	A	1278	1243	4.05
19	A	1250	1215	14.88
20	A	1199	1166	132.02
21	A	1111	1080	5.02
22	A	1072	1043	69.70
23	A	1053	1024	17.42
24	A	921	895	1.48
25	A	883	859	1.70
26	A	864	840	9.21
27	A	754	733	9.96
28	A	719	699	43.03
29	A	621	604	63.60
30	A	567	551	41.32
31	A	419	407	2.47
32	A	325	316	0.96
33	A	249	243	0.03
34	A	182	177	0.02
35	A	97	95	0.20
36	A	35	34	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.147	0.072
C2	-0.234	-0.424	0.493
C3	-1.272	0.244	-0.427
C4	-2.707	-0.048	0.014
O5	1.478	1.184	0.126
O6	2.009	-0.970	-0.283
H7	-0.361	-1.516	0.504
H8	-0.365	-0.049	1.523
H9	-1.119	-0.112	-1.461
H10	-1.091	1.332	-0.437
H11	-3.433	0.433	-0.661
H12	-2.913	-1.132	0.012
H13	-2.894	0.327	1.034
H14	2.406	1.256	-0.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5110	2.5433	3.9000	1.3630	1.2133	2.1142	2.1293	2.7723	2.7667	4.7177	4.2209	4.2238	1.8730
C2	1.5110		1.5398	2.5476	2.3774	2.4349	1.0993	1.1040	2.1671	2.1640	3.5075	2.8126	2.8173	3.2000
C3	2.5433	1.5398		1.5298	2.9585	3.5014	2.1899	2.1703	1.1041	1.1023	2.1820	2.1864	2.1850	3.8232
C4	3.9000	2.5476	1.5298		4.3647	4.8148	2.8105	2.7865	2.1683	2.1723	1.1015	1.1029	1.1031	5.2809
O5	1.3630	2.3774	2.9585	4.3647		2.2558	3.2890	2.6209	3.3079	2.6346	5.0304	4.9659	4.5476	0.9784
O6	1.2133	2.4349	3.5014	4.8148	2.2558		2.5566	3.1214	3.4505	3.8643	5.6329	4.9336	5.2402	2.2639
H7	2.1142	1.0993	2.1899	2.8105	3.2890	2.5566		1.7857	2.5309	3.0867	3.8200	2.6269	3.1770	3.9759
H8	2.1293	1.1040	2.1703	2.7865	2.6209	3.1214	1.7857		3.0778	2.5048	3.7966	3.1538	2.6036	3.5025
H9	2.7723	2.1671	1.1041	2.1683	3.3079	3.4505	2.5309	3.0778		1.7702	2.5088	2.5355	3.0934	3.9938
H10	2.7667	2.1640	1.1023	2.1723	2.6346	3.8643	3.0867	2.5048	1.7702		2.5183	3.0967	2.5347	3.5082
H11	4.7177	3.5075	2.1820	1.1015	5.0304	5.6329	3.8200	3.7966	2.5088	2.5183		1.7812	1.7815	5.9172
H12	4.2209	2.8126	2.1864	1.1029	4.9659	4.9336	2.6269	3.1538	2.5355	3.0967	1.7812		1.7810	5.8339
H13	4.2238	2.8173	2.1850	1.1031	4.5476	5.2402	3.1770	2.6036	3.0934	2.5347	1.7815	1.7810		5.5159
H14	1.8730	3.2000	3.8232	5.2809	0.9784	2.2639	3.9759	3.5025	3.9938	3.5082	5.9172	5.8339	5.5159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.948	C1	C2	H7	107.130
C1	C2	H8	108.025	C1	O5	H14	105.065
C2	C1	O5	111.524	C2	C1	O6	126.357
C2	C3	C4	112.182	C2	C3	H9	108.991
C2	C3	H10	108.851	C3	C2	H7	111.051
C3	C2	H8	109.245	C3	C4	H11	110.994
C3	C4	H12	111.257	C3	C4	H13	111.136
C4	C3	H9	109.763	C4	C3	H10	110.186
O5	C1	O6	122.118	H7	C2	H8	108.289
H9	C3	H10	106.707	H11	C4	H12	107.803
H11	C4	H13	107.815	H12	C4	H13	107.673

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

using model chemistry: TPSSh/cc-pVDZ

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	0.159
2	C	-0.002
3	C	-0.096
4	C	-0.049
5	O	-0.193
6	O	-0.260
7	H	0.045
8	H	0.053
9	H	0.037
10	H	0.043
11	H	0.034
12	H	0.036
13	H	0.034
14	H	0.158

	x	y	z	Total
	-1.127	1.254	0.281	1.709
CHELPG
AIM
ESP

	x	y	z
x	9.092	-0.008	-0.329
y	-0.008	7.302	0.034
z	-0.329	0.034	6.107

<r²>	209.774
(<r²>)^1/2	14.484

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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