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	hartrees
Energy at 0K	-307.682242
Energy at 298.15K	-307.691650
HF Energy	-307.682242
Nuclear repulsion energy	239.022705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3640	67.37
2	A	3158	3026	22.95
3	A	3143	3012	29.47
4	A	3136	3006	28.55
5	A	3109	2979	0.52
6	A	3089	2960	18.06
7	A	3069	2941	11.52
8	A	3054	2927	26.12
9	A	1838	1761	347.15
10	A	1489	1427	9.39
11	A	1477	1415	9.34
12	A	1475	1413	1.28
13	A	1464	1403	11.67
14	A	1400	1341	15.68
15	A	1390	1332	58.64
16	A	1367	1310	13.30
17	A	1317	1263	1.14
18	A	1280	1227	0.35
19	A	1258	1205	46.83
20	A	1210	1160	131.35
21	A	1116	1070	8.96
22	A	1082	1037	59.81
23	A	1073	1029	15.47
24	A	934	895	3.05
25	A	896	859	0.78
26	A	879	843	7.60
27	A	756	724	27.72
28	A	746	715	10.65
29	A	631	604	74.59
30	A	587	563	49.06
31	A	429	411	3.34
32	A	331	317	1.05
33	A	243	233	0.01
34	A	185	177	0.12
35	A	93	89	0.41
36	A	34	33	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.131	0.106
C2	-0.240	-0.181	0.623
C3	-1.257	0.089	-0.494
C4	-2.692	0.009	0.008
O5	1.630	1.136	0.006
O6	1.835	-1.084	-0.224
H7	-0.399	-1.180	1.045
H8	-0.358	0.565	1.419
H9	-1.102	-0.640	-1.300
H10	-1.066	1.082	-0.922
H11	-3.403	0.202	-0.804
H12	-2.914	-0.985	0.419
H13	-2.879	0.747	0.799
H14	2.521	1.074	-0.367

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5018	2.5081	3.8644	1.3528	1.2081	2.1064	2.1309	2.7186	2.7424	4.6730	4.1830	4.1993	1.8722
C2	1.5018		1.5341	2.5347	2.3697	2.4163	1.0953	1.0975	2.1569	2.1598	3.4908	2.7998	2.8025	3.1906
C3	2.5081	1.5341		1.5225	3.1113	3.3179	2.1710	2.1664	1.0986	1.0981	2.1713	2.1758	2.1759	3.9059
C4	3.8644	2.5347	1.5225		4.4668	4.6627	2.7831	2.7836	2.1590	2.1594	1.0969	1.0981	1.0982	5.3338
O5	1.3528	2.3697	3.1113	4.4668		2.2412	3.2495	2.5053	3.5109	2.8516	5.1827	5.0323	4.5946	0.9676
O6	1.2081	2.4163	3.3179	4.6627	2.2412		2.5706	3.1979	3.1592	3.6867	5.4244	4.7936	5.1593	2.2686
H7	2.1064	1.0953	2.1710	2.7831	3.2495	2.5706		1.7849	2.5068	3.0706	3.7884	2.5996	3.1502	3.9492
H8	2.1309	1.0975	2.1664	2.7836	2.5053	3.1979	1.7849		3.0662	2.5001	3.7879	3.1528	2.6023	3.4259
H9	2.7186	2.1569	1.0986	2.1590	3.5109	3.1592	2.5068	3.0662		1.7637	2.4997	2.5214	3.0805	4.1151
H10	2.7424	2.1598	1.0981	2.1594	2.8516	3.6867	3.0706	2.5001	1.7637		2.5002	3.0805	2.5224	3.6291
H11	4.6730	3.4908	2.1713	1.0969	5.1827	5.4244	3.7884	3.7879	2.4997	2.5002		1.7730	1.7731	6.0034
H12	4.1830	2.7998	2.1758	1.0981	5.0323	4.7936	2.5996	3.1528	2.5214	3.0805	1.7730		1.7743	5.8651
H13	4.1993	2.8025	2.1759	1.0982	4.5946	5.1593	3.1502	2.6023	3.0805	2.5224	1.7731	1.7743		5.5337
H14	1.8722	3.1906	3.9059	5.3338	0.9676	2.2686	3.9492	3.4259	4.1151	3.6291	6.0034	5.8651	5.5337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.406	C1	C2	H7	107.368
C1	C2	H8	109.142	C1	O5	H14	106.390
C2	C1	O5	112.123	C2	C1	O6	125.826
C2	C3	C4	112.043	C2	C3	H9	108.899
C2	C3	H10	109.158	C3	C2	H7	110.188
C3	C2	H8	109.702	C3	C4	H11	110.933
C3	C4	H12	111.222	C3	C4	H13	111.225
C4	C3	H9	109.860	C4	C3	H10	109.922
O5	C1	O6	122.029	H7	C2	H8	108.974
H9	C3	H10	106.813	H11	C4	H12	107.758
H11	C4	H13	107.760	H12	C4	H13	107.781

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.940
2	C	0.437
3	C	0.420
4	C	0.412
5	O	-0.510
6	O	-0.624
7	H	-0.213
8	H	-0.203
9	H	-0.245
10	H	-0.253
11	H	-0.130
12	H	-0.103
13	H	-0.104
14	H	0.175

	x	y	z	Total
	-1.286	1.449	0.228	1.951
CHELPG
AIM
ESP

	x	y	z
x	10.283	-0.085	-0.322
y	-0.085	8.333	0.034
z	-0.322	0.034	7.355

<r²>	208.002
(<r²>)^1/2	14.422

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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