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	hartrees
Energy at 0K	-307.685101
Energy at 298.15K	-307.694484
HF Energy	-307.685101
Nuclear repulsion energy	240.127779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3637	67.91
2	A	3155	3019	23.34
3	A	3140	3004	28.45
4	A	3134	2999	29.67
5	A	3109	2975	0.03
6	A	3082	2949	21.63
7	A	3068	2935	8.19
8	A	3059	2927	22.77
9	A	1856	1776	362.95
10	A	1512	1447	9.71
11	A	1501	1437	9.63
12	A	1498	1434	1.64
13	A	1478	1414	8.15
14	A	1418	1357	4.78
15	A	1392	1332	36.87
16	A	1378	1319	50.32
17	A	1330	1272	2.25
18	A	1294	1239	2.73
19	A	1261	1207	20.05
20	A	1212	1160	141.54
21	A	1123	1075	6.44
22	A	1088	1042	80.05
23	A	1066	1020	8.80
24	A	934	894	1.80
25	A	897	858	2.08
26	A	879	841	9.19
27	A	757	725	16.95
28	A	728	697	32.28
29	A	625	598	77.42
30	A	579	554	51.80
31	A	434	416	3.19
32	A	328	314	1.10
33	A	245	234	0.03
34	A	179	172	0.06
35	A	96	92	0.22
36	A	30	29	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.146	0.074
C2	-0.234	-0.403	0.501
C3	-1.259	0.242	-0.429
C4	-2.683	-0.045	0.013
O5	1.486	1.166	0.120
O6	1.971	-0.975	-0.282
H7	-0.369	-1.482	0.537
H8	-0.363	-0.009	1.511
H9	-1.105	-0.130	-1.443
H10	-1.085	1.317	-0.460
H11	-3.403	0.416	-0.661
H12	-2.883	-1.116	0.030
H13	-2.869	0.344	1.014
H14	2.400	1.249	-0.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4985	2.5195	3.8633	1.3483	1.2001	2.0960	2.1123	2.7422	2.7480	4.6747	4.1764	4.1843	1.8718
C2	1.4985		1.5273	2.5223	2.3598	2.4087	1.0873	1.0916	2.1483	2.1467	3.4735	2.7832	2.7862	3.1838
C3	2.5195	1.5273		1.5179	2.9482	3.4543	2.1674	2.1517	1.0913	1.0897	2.1637	2.1664	2.1645	3.8036
C4	3.8633	2.5223	1.5179		4.3425	4.7543	2.7738	2.7615	2.1485	2.1521	1.0889	1.0901	1.0903	5.2486
O5	1.3483	2.3598	2.9482	4.3425		2.2311	3.2596	2.5958	3.2921	2.6400	5.0079	4.9302	4.5215	0.9656
O6	1.2001	2.4087	3.4543	4.7543	2.2311		2.5301	3.0977	3.3942	3.8235	5.5637	4.8658	5.1808	2.2672
H7	2.0960	1.0873	2.1674	2.7738	3.2596	2.5301		1.7654	2.5083	3.0564	3.7744	2.5908	3.1323	3.9548
H8	2.1123	1.0916	2.1517	2.7615	2.5958	3.0977	1.7654		3.0486	2.4831	3.7604	3.1252	2.5787	3.4760
H9	2.7422	2.1483	1.0913	2.1485	3.2921	3.3942	2.5083	3.0486		1.7499	2.4883	2.5112	3.0620	3.9730
H10	2.7480	2.1467	1.0897	2.1521	2.6400	3.8235	3.0564	2.4831	1.7499		2.4955	3.0653	2.5108	3.4970
H11	4.6747	3.4735	2.1637	1.0889	5.0079	5.5637	3.7744	3.7604	2.4883	2.4955		1.7598	1.7600	5.8826
H12	4.1764	2.7832	2.1664	1.0901	4.9302	4.8658	2.5908	3.1252	2.5112	3.0653	1.7598		1.7605	5.7925
H13	4.1843	2.7862	2.1645	1.0903	4.5215	5.1808	3.1323	2.5787	3.0620	2.5108	1.7600	1.7605		5.4783
H14	1.8718	3.1838	3.8036	5.2486	0.9656	2.2672	3.9548	3.4760	3.9730	3.4970	5.8826	5.7925	5.4783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.744	C1	C2	H7	107.231
C1	C2	H8	108.252	C1	O5	H14	106.815
C2	C1	O5	111.865	C2	C1	O6	126.039
C2	C3	C4	111.848	C2	C3	H9	109.114
C2	C3	H10	109.085	C3	C2	H7	110.866
C3	C2	H8	109.370	C3	C4	H11	111.131
C3	C4	H12	111.281	C3	C4	H13	111.118
C4	C3	H9	109.782	C4	C3	H10	110.163
O5	C1	O6	122.093	H7	C2	H8	108.237
H9	C3	H10	106.707	H11	C4	H12	107.720
H11	C4	H13	107.728	H12	C4	H13	107.691

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

using model chemistry: B1B95/TZVP

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	0.210
2	C	-0.236
3	C	-0.235
4	C	-0.357
5	O	-0.285
6	O	-0.309
7	H	0.147
8	H	0.139
9	H	0.123
10	H	0.144
11	H	0.132
12	H	0.118
13	H	0.115
14	H	0.294

	x	y	z	Total
	-1.314	1.337	0.327	1.902
CHELPG
AIM
ESP

	x	y	z
x	9.391	-0.169	-0.313
y	-0.169	7.767	0.092
z	-0.313	0.092	6.624

<r²>	206.736
(<r²>)^1/2	14.378

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

using model chemistry: B1B95/TZVP

States and conformations

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