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	hartrees
Energy at 0K	-307.499815
Energy at 298.15K	-307.509249
HF Energy	-307.499815
Nuclear repulsion energy	239.680617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3641	67.86
2	A	3142	3017	23.21
3	A	3128	3003	27.23
4	A	3122	2997	27.02
5	A	3095	2972	0.16
6	A	3070	2948	19.82
7	A	3055	2933	10.20
8	A	3047	2925	21.04
9	A	1848	1775	357.95
10	A	1507	1447	10.90
11	A	1497	1438	10.32
12	A	1494	1434	1.67
13	A	1475	1416	8.79
14	A	1417	1360	5.47
15	A	1392	1337	37.48
16	A	1380	1325	45.22
17	A	1331	1278	2.50
18	A	1298	1246	1.92
19	A	1263	1213	23.10
20	A	1213	1165	140.45
21	A	1123	1079	7.41
22	A	1088	1045	81.84
23	A	1066	1024	8.68
24	A	934	897	1.88
25	A	900	864	1.83
26	A	882	847	9.61
27	A	761	730	16.26
28	A	735	706	30.27
29	A	627	602	76.53
30	A	584	560	54.18
31	A	437	420	3.29
32	A	334	320	1.04
33	A	248	238	0.02
34	A	187	180	0.04
35	A	100	96	0.25
36	A	35	33	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.144	0.081
C2	-0.236	-0.360	0.534
C3	-1.260	0.217	-0.445
C4	-2.687	-0.035	0.011
O5	1.520	1.161	0.102
O6	1.942	-1.000	-0.280
H7	-0.377	-1.436	0.648
H8	-0.364	0.110	1.514
H9	-1.102	-0.229	-1.432
H10	-1.085	1.291	-0.555
H11	-3.406	0.378	-0.699
H12	-2.890	-1.106	0.104
H13	-2.878	0.425	0.984
H14	2.431	1.216	-0.220

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5005	2.5202	3.8675	1.3496	1.2022	2.0998	2.1200	2.7380	2.7540	4.6798	4.1809	4.1943	1.8734
C2	1.5005		1.5298	2.5273	2.3634	2.4110	1.0906	1.0945	2.1524	2.1520	3.4810	2.7905	2.7928	3.1881
C3	2.5202	1.5298		1.5197	2.9864	3.4288	2.1695	2.1568	1.0947	1.0931	2.1676	2.1706	2.1692	3.8297
C4	3.8675	2.5273	1.5197		4.3752	4.7369	2.7752	2.7710	2.1524	2.1555	1.0921	1.0933	1.0935	5.2736
O5	1.3496	2.3634	2.9864	4.3752		2.2347	3.2624	2.5781	3.3410	2.6896	5.0523	4.9592	4.5459	0.9672
O6	1.2022	2.4110	3.4288	4.7369	2.2347		2.5355	3.1247	3.3443	3.8054	5.5385	4.8484	5.1823	2.2702
H7	2.0998	1.0906	2.1695	2.7752	3.2624	2.5355		1.7717	2.5119	3.0628	3.7790	2.5925	3.1349	3.9586
H8	2.1200	1.0945	2.1568	2.7710	2.5781	3.1247	1.7717		3.0560	2.4883	3.7718	3.1385	2.5887	3.4694
H9	2.7380	2.1524	1.0947	2.1524	3.3410	3.3443	2.5119	3.0560		1.7550	2.4933	2.5156	3.0694	4.0046
H10	2.7540	2.1520	1.0931	2.1555	2.6896	3.8054	3.0628	2.4883	1.7550		2.4986	3.0720	2.5167	3.5321
H11	4.6798	3.4810	2.1676	1.0921	5.0523	5.5385	3.7790	3.7718	2.4933	2.4986		1.7645	1.7649	5.9162
H12	4.1809	2.7905	2.1706	1.0933	4.9592	4.8484	2.5925	3.1385	2.5156	3.0720	1.7645		1.7654	5.8146
H13	4.1943	2.7928	2.1692	1.0935	4.5459	5.1823	3.1349	2.5887	3.0694	2.5167	1.7649	1.7654		5.5007
H14	1.8734	3.1881	3.8297	5.2736	0.9672	2.2702	3.9586	3.4694	4.0046	3.5321	5.9162	5.8146	5.5007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.536	C1	C2	H7	107.211
C1	C2	H8	108.549	C1	O5	H14	106.759
C2	C1	O5	111.932	C2	C1	O6	125.906
C2	C3	C4	111.943	C2	C3	H9	109.066
C2	C3	H10	109.133	C3	C2	H7	110.652
C3	C2	H8	109.425	C3	C4	H11	111.129
C3	C4	H12	111.297	C3	C4	H13	111.171
C4	C3	H9	109.767	C4	C3	H10	110.104
O5	C1	O6	122.156	H7	C2	H8	108.348
H9	C3	H10	106.680	H11	C4	H12	107.687
H11	C4	H13	107.710	H12	C4	H13	107.672

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

using model chemistry: HSEh1PBE/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	0.185
2	C	-0.219
3	C	-0.240
4	C	-0.360
5	O	-0.272
6	O	-0.301
7	H	0.144
8	H	0.134
9	H	0.124
10	H	0.141
11	H	0.137
12	H	0.120
13	H	0.117
14	H	0.291

	x	y	z	Total
	-1.286	1.374	0.308	1.907
CHELPG
AIM
ESP

	x	y	z
x	9.416	-0.162	-0.312
y	-0.162	7.801	0.093
z	-0.312	0.093	6.674

<r²>	207.382
(<r²>)^1/2	14.401

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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