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	hartrees
Energy at 0K	-307.757311
Energy at 298.15K	-307.766717
HF Energy	-307.757311
Nuclear repulsion energy	239.790954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3639	67.72
2	A	3141	3010	21.08
3	A	3126	2995	27.36
4	A	3120	2990	24.90
5	A	3091	2961	0.84
6	A	3079	2950	15.68
7	A	3057	2929	12.14
8	A	3049	2921	21.92
9	A	1841	1764	354.29
10	A	1509	1445	9.92
11	A	1497	1435	9.11
12	A	1495	1432	1.41
13	A	1481	1419	8.06
14	A	1414	1354	3.21
15	A	1393	1334	59.72
16	A	1377	1319	26.58
17	A	1330	1274	2.31
18	A	1297	1243	0.99
19	A	1264	1211	21.57
20	A	1212	1161	143.72
21	A	1120	1073	8.42
22	A	1085	1040	90.83
23	A	1065	1020	3.47
24	A	931	892	2.06
25	A	899	862	1.21
26	A	884	847	8.21
27	A	759	727	26.07
28	A	748	717	11.97
29	A	626	600	71.32
30	A	588	563	52.49
31	A	432	414	3.34
32	A	329	316	0.93
33	A	242	232	0.02
34	A	183	175	0.09
35	A	93	90	0.40
36	A	32	30	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.132	0.103
C2	-0.239	-0.193	0.617
C3	-1.255	0.094	-0.493
C4	-2.686	0.009	0.010
O5	1.620	1.135	0.013
O6	1.836	-1.075	-0.227
H7	-0.397	-1.192	1.020
H8	-0.360	0.534	1.420
H9	-1.103	-0.619	-1.305
H10	-1.064	1.087	-0.905
H11	-3.395	0.211	-0.792
H12	-2.907	-0.984	0.406
H13	-2.869	0.732	0.806
H14	2.511	1.085	-0.356

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4996	2.5053	3.8577	1.3486	1.2014	2.1012	2.1248	2.7165	2.7357	4.6631	4.1741	4.1881	1.8697
C2	1.4996		1.5309	2.5286	2.3636	2.4079	1.0886	1.0908	2.1497	2.1524	3.4796	2.7902	2.7938	3.1848
C3	2.5053	1.5309		1.5192	3.0990	3.3153	2.1629	2.1574	1.0919	1.0914	2.1645	2.1677	2.1677	3.8958
C4	3.8577	2.5286	1.5192		4.4510	4.6561	2.7746	2.7708	2.1512	2.1518	1.0899	1.0910	1.0911	5.3193
O5	1.3486	2.3636	3.0990	4.4510		2.2332	3.2403	2.5024	3.4974	2.8371	5.1630	5.0139	4.5766	0.9650
O6	1.2014	2.4079	3.3153	4.6561	2.2332		2.5612	3.1822	3.1640	3.6798	5.4168	4.7861	5.1450	2.2666
H7	2.1012	1.0886	2.1629	2.7746	3.2403	2.5612		1.7722	2.4970	3.0564	3.7738	2.5921	3.1390	3.9416
H8	2.1248	1.0908	2.1574	2.7708	2.5024	3.1822	1.7722		3.0516	2.4916	3.7702	3.1342	2.5909	3.4202
H9	2.7165	2.1497	1.0919	2.1512	3.4974	3.1640	2.4970	3.0516		1.7523	2.4911	2.5126	3.0659	4.1066
H10	2.7357	2.1524	1.0914	2.1518	2.8371	3.6798	3.0564	2.4916	1.7523		2.4928	3.0662	2.5125	3.6161
H11	4.6631	3.4796	2.1645	1.0899	5.1630	5.4168	3.7738	3.7702	2.4911	2.4928		1.7613	1.7615	5.9859
H12	4.1741	2.7902	2.1677	1.0910	5.0139	4.7861	2.5921	3.1342	2.5126	3.0662	1.7613		1.7620	5.8490
H13	4.1881	2.7938	2.1677	1.0911	4.5766	5.1450	3.1390	2.5909	3.0659	2.5125	1.7615	1.7620		5.5150
H14	1.8697	3.1848	3.8958	5.3193	0.9650	2.2666	3.9416	3.4202	4.1066	3.6161	5.9859	5.8490	5.5150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.514	C1	C2	H7	107.481
C1	C2	H8	109.201	C1	O5	H14	106.656
C2	C1	O5	112.060	C2	C1	O6	125.760
C2	C3	C4	111.992	C2	C3	H9	108.944
C2	C3	H10	109.180	C3	C2	H7	110.165
C3	C2	H8	109.606	C3	C4	H11	111.048
C3	C4	H12	111.238	C3	C4	H13	111.227
C4	C3	H9	109.871	C4	C3	H10	109.944
O5	C1	O6	122.162	H7	C2	H8	108.811
H9	C3	H10	106.764	H11	C4	H12	107.723
H11	C4	H13	107.733	H12	C4	H13	107.702

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

using model chemistry: mPW1PW91/aug-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	0.621
2	C	0.057
3	C	-0.263
4	C	-0.710
5	O	-0.375
6	O	-0.781
7	H	0.167
8	H	0.216
9	H	0.156
10	H	0.168
11	H	0.161
12	H	0.200
13	H	0.207
14	H	0.176

	x	y	z	Total
	-1.262	1.447	0.227	1.933
CHELPG
AIM
ESP

	x	y	z
x	10.237	-0.074	-0.314
y	-0.074	8.287	0.028
z	-0.314	0.028	7.328

<r²>	206.941
(<r²>)^1/2	14.385

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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