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	hartrees
Energy at 0K	-303.636752
Energy at 298.15K	-303.645649
HF Energy	-303.636752
Nuclear repulsion energy	232.897428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3302	16.79
2	A	3508	3104	2.10
3	A	3505	3102	1.17
4	A	3485	3084	0.30
5	A	3468	3069	0.43
6	A	3369	2982	2.37
7	A	3361	2974	0.86
8	A	3333	2950	2.05
9	A	1903	1684	74.76
10	A	1698	1503	3.15
11	A	1690	1496	4.34
12	A	1674	1481	0.93
13	A	1643	1454	1.30
14	A	1580	1399	0.58
15	A	1519	1344	9.57
16	A	1485	1314	21.17
17	A	1429	1265	0.19
18	A	1400	1239	2.37
19	A	1367	1209	5.17
20	A	1293	1144	89.50
21	A	1207	1068	7.24
22	A	1152	1020	15.83
23	A	1140	1009	25.25
24	A	996	881	2.12
25	A	949	840	4.75
26	A	891	789	2.24
27	A	799	708	5.13
28	A	680	602	42.51
29	A	624	552	36.33
30	A	532	471	27.83
31	A	395	350	1.61
32	A	333	295	1.21
33	A	238	211	0.00
34	A	184	163	0.15
35	A	86	76	0.06
36	A	27	24	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.205	-0.151	0.093
C2	-0.261	-0.301	0.595
C3	-1.292	0.128	-0.490
C4	-2.751	-0.010	0.011
O5	1.568	1.220	0.062
O6	1.992	-1.056	-0.258
H7	-0.422	-1.356	0.873
H8	-0.394	0.320	1.497
H9	-1.152	-0.494	-1.390
H10	-1.096	1.174	-0.777
H11	-3.456	0.299	-0.775
H12	-2.973	-1.052	0.283
H13	-2.920	0.622	0.895
H14	2.528	1.174	-0.295

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5571	2.5793	3.9593	1.4194	1.2493	2.1688	2.1791	2.8053	2.7944	4.7623	4.2778	4.2731	1.9127
C2	1.5571		1.5569	2.5739	2.4384	2.5252	1.1020	1.1030	2.1841	2.1809	3.5274	2.8306	2.8307	3.2789
C3	2.5793	1.5569		1.5484	3.1110	3.4990	2.1945	2.1892	1.1028	1.1027	2.1892	2.1939	2.1936	3.9658
C4	3.9593	2.5739	1.5484		4.4909	4.8648	2.8252	2.8064	2.1803	2.1819	1.0996	1.0995	1.0995	5.4190
O5	1.4194	2.4384	3.1110	4.4909		2.3373	3.3542	2.5917	3.5274	2.7933	5.1757	5.0822	4.6039	1.0260
O6	1.2493	2.5252	3.4990	4.8648	2.3373		2.6827	3.2657	3.3886	3.8446	5.6380	4.9947	5.3178	2.2931
H7	2.1688	1.1020	2.1945	2.8252	3.3542	2.6827		1.7879	2.5293	3.0947	3.8290	2.6362	3.1867	4.0576
H8	2.1791	1.1030	2.1892	2.8064	2.5917	3.2657	1.7879		3.0938	2.5287	3.8132	3.1633	2.6153	3.5327
H9	2.8053	2.1841	1.1028	2.1803	3.5274	3.3886	2.5293	3.0938		1.7781	2.5134	2.5353	3.0971	4.1858
H10	2.7944	2.1809	1.1027	2.1819	2.7933	3.8446	3.0947	2.5287	1.7781		2.5170	3.0984	2.5350	3.6563
H11	4.7623	3.5274	2.1892	1.0996	5.1757	5.6380	3.8290	3.8132	2.5134	2.5170		1.7824	1.7825	6.0669
H12	4.2778	2.8306	2.1939	1.0995	5.0822	4.9947	2.6362	3.1633	2.5353	3.0984	1.7824		1.7823	5.9623
H13	4.2731	2.8307	2.1936	1.0995	4.6039	5.3178	3.1867	2.6153	3.0971	2.5350	1.7825	1.7823		5.6045
H14	1.9127	3.2789	3.9658	5.4190	1.0260	2.2931	4.0576	3.5327	4.1858	3.6563	6.0669	5.9623	5.6045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.849	C1	C2	H7	108.074
C1	C2	H8	108.809	C1	O5	H14	101.704
C2	C1	O5	109.921	C2	C1	O6	127.921
C2	C3	C4	111.967	C2	C3	H9	109.216
C2	C3	H10	108.974	C3	C2	H7	110.071
C3	C2	H8	109.598	C3	C4	H11	110.382
C3	C4	H12	110.756	C3	C4	H13	110.733
C4	C3	H9	109.498	C4	C3	H10	109.624
O5	C1	O6	122.155	H7	C2	H8	108.360
H9	C3	H10	107.453	H11	C4	H12	108.294
H11	C4	H13	108.302	H12	C4	H13	108.289

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

using model chemistry: B3PW91/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	0.201
2	C	-0.160
3	C	-0.134
4	C	-0.230
5	O	-0.223
6	O	-0.223
7	H	0.088
8	H	0.089
9	H	0.078
10	H	0.081
11	H	0.079
12	H	0.077
13	H	0.077
14	H	0.200

	x	y	z	Total
	-0.458	0.798	0.073	0.923
CHELPG
AIM
ESP

	x	y	z
x	4.944	0.045	-0.413
y	0.045	4.110	0.074
z	-0.413	0.074	2.848

<r²>	215.016
(<r²>)^1/2	14.663

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

using model chemistry: B3PW91/STO-3G

States and conformations

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