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	hartrees
Energy at 0K	-306.004021
Energy at 298.15K	-306.013716
HF Energy	-306.004021
Nuclear repulsion energy	240.895425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4098	3707	117.42
2	A	3254	2944	35.12
3	A	3220	2913	49.17
4	A	3217	2910	54.07
5	A	3194	2889	5.94
6	A	3191	2886	12.23
7	A	3166	2864	13.03
8	A	3155	2854	34.30
9	A	1986	1797	464.98
10	A	1629	1474	7.52
11	A	1615	1461	7.74
12	A	1612	1458	0.94
13	A	1606	1453	8.35
14	A	1541	1394	6.12
15	A	1522	1377	28.49
16	A	1488	1346	69.40
17	A	1435	1298	2.18
18	A	1411	1276	4.19
19	A	1369	1238	35.72
20	A	1323	1197	152.56
21	A	1207	1092	9.62
22	A	1180	1067	87.90
23	A	1105	999	1.11
24	A	979	886	0.16
25	A	967	875	2.56
26	A	947	857	6.53
27	A	812	734	23.13
28	A	797	721	22.10
29	A	663	600	70.19
30	A	614	555	82.61
31	A	464	420	3.86
32	A	352	318	1.47
33	A	262	237	0.02
34	A	201	181	0.17
35	A	96	87	0.53
36	A	40	36	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.137	0.088
C2	-0.236	-0.281	0.582
C3	-1.257	0.162	-0.473
C4	-2.691	-0.009	0.013
O5	1.583	1.129	0.063
O6	1.874	-1.027	-0.263
H7	-0.384	-1.320	0.838
H8	-0.351	0.319	1.477
H9	-1.107	-0.420	-1.377
H10	-1.079	1.199	-0.732
H11	-3.396	0.304	-0.747
H12	-2.902	-1.045	0.255
H13	-2.876	0.584	0.902
H14	2.465	1.156	-0.276

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5041	2.5160	3.8713	1.3301	1.1831	2.0971	2.1150	2.7283	2.7476	4.6698	4.1825	4.1969	1.8615
C2	1.5041		1.5335	2.5346	2.3591	2.3924	1.0803	1.0834	2.1482	2.1509	3.4775	2.7926	2.7965	3.1777
C3	2.5160	1.5335		1.5242	3.0477	3.3554	2.1625	2.1561	1.0848	1.0835	2.1611	2.1666	2.1661	3.8576
C4	3.8713	2.5346	1.5242		4.4235	4.6852	2.7785	2.7796	2.1471	2.1480	1.0832	1.0843	1.0845	5.2943
O5	1.3301	2.3591	3.0477	4.4235		2.1997	3.2351	2.5289	3.4218	2.7793	5.1115	4.9880	4.5701	0.9455
O6	1.1831	2.3924	3.3554	4.6852	2.1997		2.5292	3.1290	3.2395	3.7273	5.4567	4.8041	5.1494	2.2619
H7	2.0971	1.0803	2.1625	2.7785	3.2351	2.5292		1.7593	2.4977	3.0481	3.7710	2.5992	3.1368	3.9357
H8	2.1150	1.0834	2.1561	2.7796	2.5289	3.1290	1.7593		3.0432	2.4867	3.7708	3.1404	2.6033	3.4213
H9	2.7283	2.1482	1.0848	2.1471	3.4218	3.2395	2.4977	3.0432		1.7423	2.4816	2.5053	3.0545	4.0565
H10	2.7476	2.1509	1.0835	2.1480	2.7793	3.7273	3.0481	2.4867	1.7423		2.4837	3.0550	2.5056	3.5736
H11	4.6698	3.4775	2.1611	1.0832	5.1115	5.4567	3.7710	3.7708	2.4816	2.4837		1.7517	1.7519	5.9413
H12	4.1825	2.7926	2.1666	1.0843	4.9880	4.8041	2.5992	3.1404	2.5053	3.0550	1.7517		1.7531	5.8254
H13	4.1969	2.7965	2.1661	1.0845	4.5701	5.1494	3.1368	2.6033	3.0545	2.5056	1.7519	1.7531		5.4995
H14	1.8615	3.1777	3.8576	5.2943	0.9455	2.2619	3.9357	3.4213	4.0565	3.5736	5.9413	5.8254	5.4995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.843	C1	C2	H7	107.342
C1	C2	H8	108.559	C1	O5	H14	108.596
C2	C1	O5	112.547	C2	C1	O6	125.400
C2	C3	C4	111.979	C2	C3	H9	109.059
C2	C3	H10	109.344	C3	C2	H7	110.455
C3	C2	H8	109.762	C3	C4	H11	110.824
C3	C4	H12	111.195	C3	C4	H13	111.146
C4	C3	H9	109.615	C4	C3	H10	109.766
O5	C1	O6	122.047	H7	C2	H8	108.793
H9	C3	H10	106.945	H11	C4	H12	107.832
H11	C4	H13	107.831	H12	C4	H13	107.864

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

using model chemistry: HF/daug-cc-pVTZ

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	1.267
2	C	-0.125
3	C	-0.486
4	C	-1.277
5	O	-0.813
6	O	-1.318
7	H	0.322
8	H	0.448
9	H	0.354
10	H	0.459
11	H	0.282
12	H	0.431
13	H	0.426
14	H	0.030

	x	y	z	Total
	-1.406	1.545	0.359	2.119
CHELPG
AIM
ESP

	x	y	z
x	9.190	-0.157	-0.247
y	-0.157	7.602	0.047
z	-0.247	0.047	6.837

<r²>	206.689
(<r²>)^1/2	14.377

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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