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	hartrees
Energy at 0K	-305.694918
Energy at 298.15K	-305.704421
HF Energy	-305.694918
Nuclear repulsion energy	238.346601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3407	20.80
2	A	3172	3056	20.09
3	A	3150	3035	6.61
4	A	3144	3029	26.16
5	A	3127	3012	8.82
6	A	3090	2977	17.66
7	A	3076	2963	0.82
8	A	3064	2951	18.93
9	A	1823	1756	218.52
10	A	1567	1509	9.99
11	A	1564	1506	11.04
12	A	1553	1496	4.34
13	A	1519	1463	7.54
14	A	1461	1407	7.69
15	A	1407	1355	20.08
16	A	1397	1346	22.69
17	A	1360	1310	5.69
18	A	1334	1285	3.68
19	A	1300	1252	2.13
20	A	1199	1155	91.19
21	A	1149	1107	11.87
22	A	1097	1057	138.43
23	A	1055	1016	22.91
24	A	937	903	2.33
25	A	917	883	3.41
26	A	872	840	12.18
27	A	776	748	13.73
28	A	708	682	66.43
29	A	621	598	90.37
30	A	568	547	51.12
31	A	430	414	3.58
32	A	348	335	1.36
33	A	254	245	0.03
34	A	203	196	0.06
35	A	99	95	0.09
36	A	58	56	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.162	0.055
C2	-0.224	-0.547	0.394
C3	-1.253	0.306	-0.368
C4	-2.687	-0.082	0.011
O5	1.339	1.206	0.156
O6	2.112	-0.895	-0.264
H7	-0.344	-1.610	0.172
H8	-0.369	-0.395	1.473
H9	-1.104	0.173	-1.447
H10	-1.063	1.358	-0.136
H11	-3.414	0.530	-0.534
H12	-2.880	-1.135	-0.225
H13	-2.855	0.063	1.085
H14	2.277	1.434	-0.078

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5024	2.5214	3.8762	1.3796	1.2216	2.1114	2.1192	2.7607	2.7226	4.6908	4.1928	4.1784	1.9363
C2	1.5024		1.5387	2.5358	2.3601	2.4515	1.0930	1.0987	2.1640	2.1478	3.4925	2.7907	2.7878	3.2250
C3	2.5214	1.5387		1.5329	2.7932	3.5747	2.1886	2.1587	1.0973	1.0940	2.1785	2.1784	2.1759	3.7176
C4	3.8762	2.5358	1.5329		4.2293	4.8751	2.8021	2.7580	2.1668	2.1759	1.0954	1.0965	1.0968	5.1914
O5	1.3796	2.3601	2.7932	4.2293		2.2777	3.2804	2.6859	3.0988	2.4238	4.8498	4.8402	4.4447	0.9937
O6	1.2216	2.4515	3.5747	4.8751	2.2777		2.5944	3.0693	3.5896	3.8950	5.7130	4.9983	5.2351	2.3419
H7	2.1114	1.0930	2.1886	2.8021	3.2804	2.5944		1.7803	2.5256	3.0695	3.8083	2.6112	3.1528	4.0245
H8	2.1192	1.0987	2.1587	2.7580	2.6859	3.0693	1.7803		3.0636	2.4782	3.7620	3.1205	2.5571	3.5711
H9	2.7607	2.1640	1.0973	2.1668	3.0988	3.5896	2.5256	3.0636		1.7674	2.5087	2.5216	3.0799	3.8596
H10	2.7226	2.1478	1.0940	2.1759	2.4238	3.8950	3.0695	2.4782	1.7674		2.5245	3.0869	2.5257	3.3413
H11	4.6908	3.4925	2.1785	1.0954	4.8498	5.7130	3.8083	3.7620	2.5087	2.5245		1.7754	1.7754	5.7805
H12	4.1928	2.7907	2.1784	1.0965	4.8402	4.9983	2.6112	3.1205	2.5216	3.0869	1.7754		1.7760	5.7640
H13	4.1784	2.7878	2.1759	1.0968	4.4447	5.2351	3.1528	2.5571	3.0799	2.5257	1.7754	1.7760		5.4378
H14	1.9363	3.2250	3.7176	5.1914	0.9937	2.3419	4.0245	3.5711	3.8596	3.3413	5.7805	5.7640	5.4378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.009	C1	C2	H7	107.844
C1	C2	H8	108.116	C1	O5	H14	108.242
C2	C1	O5	109.879	C2	C1	O6	128.003
C2	C3	C4	111.290	C2	C3	H9	109.211
C2	C3	H10	108.150	C3	C2	H7	111.409
C3	C2	H8	108.718	C3	C4	H11	110.867
C3	C4	H12	110.791	C3	C4	H13	110.578
C4	C3	H9	109.830	C4	C3	H10	110.741
O5	C1	O6	122.117	H7	C2	H8	108.641
H9	C3	H10	107.520	H11	C4	H12	108.188
H11	C4	H13	108.165	H12	C4	H13	108.149

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

using model chemistry: HSEh1PBE/3-21G

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	0.645
2	C	-0.515
3	C	-0.440
4	C	-0.624
5	O	-0.571
6	O	-0.492
7	H	0.249
8	H	0.257
9	H	0.224
10	H	0.246
11	H	0.218
12	H	0.213
13	H	0.212
14	H	0.376

	x	y	z	Total
	-1.009	1.171	0.294	1.574
CHELPG
AIM
ESP

	x	y	z
x	7.873	-0.040	-0.319
y	-0.040	6.500	0.095
z	-0.319	0.095	5.114

<r²>	207.555
(<r²>)^1/2	14.407

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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