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	hartrees
Energy at 0K	-305.838647
Energy at 298.15K	-305.847925
HF Energy	-305.838647
Nuclear repulsion energy	236.157903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3389	3389	5.82
2	A	3101	3101	32.41
3	A	3076	3076	10.68
4	A	3064	3064	39.23
5	A	3049	3049	12.14
6	A	3020	3020	21.87
7	A	3007	3007	2.48
8	A	2989	2989	25.96
9	A	1736	1736	187.85
10	A	1542	1542	6.74
11	A	1538	1538	8.38
12	A	1528	1528	2.49
13	A	1498	1498	4.71
14	A	1431	1431	3.74
15	A	1370	1370	2.55
16	A	1357	1357	19.44
17	A	1322	1322	8.39
18	A	1305	1305	1.21
19	A	1273	1273	2.03
20	A	1165	1165	56.30
21	A	1114	1114	11.61
22	A	1039	1039	151.99
23	A	1004	1004	24.88
24	A	899	899	2.19
25	A	892	892	8.68
26	A	825	825	17.28
27	A	760	760	7.06
28	A	691	691	61.84
29	A	606	606	77.43
30	A	551	551	41.68
31	A	413	413	2.77
32	A	336	336	1.12
33	A	246	246	0.05
34	A	197	197	0.08
35	A	88	88	0.10
36	A	37	37	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.195	-0.168	0.067
C2	-0.230	-0.500	0.461
C3	-1.260	0.276	-0.405
C4	-2.708	-0.071	0.005
O5	1.385	1.221	0.148
O6	2.092	-0.936	-0.284
H7	-0.365	-1.583	0.355
H8	-0.376	-0.219	1.516
H9	-1.101	0.024	-1.465
H10	-1.069	1.350	-0.282
H11	-3.431	0.486	-0.610
H12	-2.901	-1.147	-0.123
H13	-2.881	0.187	1.062
H14	2.330	1.403	-0.136

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5156	2.5391	3.9048	1.4036	1.2324	2.1260	2.1372	2.7668	2.7476	4.7204	4.2153	4.2100	1.9484
C2	1.5156		1.5532	2.5557	2.3810	2.4774	1.0965	1.1014	2.1777	2.1625	3.5158	2.8089	2.8029	3.2455
C3	2.5391	1.5532		1.5445	2.8632	3.5662	2.1986	2.1721	1.1012	1.0977	2.1903	2.1899	2.1874	3.7726
C4	3.9048	2.5557	1.5445		4.2949	4.8857	2.8105	2.7831	2.1807	2.1880	1.1001	1.1010	1.1011	5.2513
O5	1.4036	2.3810	2.8632	4.2949		2.3107	3.3118	2.6541	3.1961	2.4951	4.9304	4.9041	4.4833	1.0032
O6	1.2324	2.4774	3.5662	4.8857	2.3107		2.6196	3.1374	3.5364	3.9006	5.7117	4.9991	5.2722	2.3561
H7	2.1260	1.0965	2.1986	2.8105	3.3118	2.6196		1.7914	2.5371	3.0825	3.8222	2.6166	3.1560	4.0522
H8	2.1372	1.1014	2.1721	2.7831	2.6541	3.1374	1.7914		3.0778	2.4847	3.7881	3.1502	2.5780	3.5608
H9	2.7668	2.1777	1.1012	2.1807	3.1961	3.5364	2.5371	3.0778		1.7772	2.5248	2.5325	3.0951	3.9292
H10	2.7476	2.1625	1.0977	2.1880	2.4951	3.9006	3.0825	2.4847	1.7772		2.5360	3.1008	2.5373	3.4027
H11	4.7204	3.5158	2.1903	1.1001	4.9304	5.7117	3.8222	3.7881	2.5248	2.5360		1.7847	1.7849	5.8526
H12	4.2153	2.8089	2.1899	1.1010	4.9041	4.9991	2.6166	3.1502	2.5325	3.1008	1.7847		1.7846	5.8192
H13	4.2100	2.8029	2.1874	1.1011	4.4833	5.2722	3.1560	2.5780	3.0951	2.5373	1.7849	1.7846		5.4829
H14	1.9484	3.2455	3.7726	5.2513	1.0032	2.3561	4.0522	3.5608	3.9292	3.4027	5.8526	5.8192	5.4829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.661	C1	C2	H7	107.881
C1	C2	H8	108.469	C1	O5	H14	106.920
C2	C1	O5	109.242	C2	C1	O6	128.428
C2	C3	C4	111.182	C2	C3	H9	109.063
C2	C3	H10	108.096	C3	C2	H7	110.973
C3	C2	H8	108.617	C3	C4	H11	110.710
C3	C4	H12	110.630	C3	C4	H13	110.427
C4	C3	H9	109.896	C4	C3	H10	110.673
O5	C1	O6	122.329	H7	C2	H8	109.182
H9	C3	H10	107.843	H11	C4	H12	108.356
H11	C4	H13	108.359	H12	C4	H13	108.277

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

using model chemistry: B97D3/3-21G*

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	0.596
2	C	-0.466
3	C	-0.398
4	C	-0.575
5	O	-0.531
6	O	-0.472
7	H	0.228
8	H	0.235
9	H	0.206
10	H	0.225
11	H	0.200
12	H	0.197
13	H	0.196
14	H	0.358

	x	y	z	Total
	-0.977	1.139	0.246	1.521
CHELPG
AIM
ESP

	x	y	z
x	8.285	0.016	-0.362
y	0.016	6.715	0.084
z	-0.362	0.084	5.256

<r²>	210.498
(<r²>)^1/2	14.509

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

using model chemistry: B97D3/3-21G*

States and conformations

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