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	hartrees
Energy at 0K	-307.577705
Energy at 298.15K	-307.586934
HF Energy	-307.577705
Nuclear repulsion energy	237.165739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3651	39.80
2	A	3076	3076	34.94
3	A	3059	3059	39.69
4	A	3053	3053	34.95
5	A	3027	3027	0.27
6	A	3011	3011	26.18
7	A	2990	2990	13.71
8	A	2975	2975	33.15
9	A	1752	1752	311.11
10	A	1459	1459	6.17
11	A	1448	1448	6.65
12	A	1444	1444	1.31
13	A	1434	1434	5.06
14	A	1366	1366	1.36
15	A	1336	1336	31.39
16	A	1323	1323	24.60
17	A	1285	1285	2.36
18	A	1251	1251	0.09
19	A	1225	1225	22.99
20	A	1162	1162	132.16
21	A	1081	1081	7.78
22	A	1040	1040	113.50
23	A	1029	1029	6.87
24	A	896	896	2.94
25	A	870	870	2.36
26	A	850	850	13.39
27	A	736	736	1.71
28	A	723	723	31.46
29	A	615	615	65.76
30	A	567	567	41.95
31	A	419	419	3.21
32	A	327	327	0.97
33	A	238	238	0.02
34	A	184	184	0.12
35	A	79	79	0.45
36	A	20	20	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.129	0.118
C2	-0.243	-0.087	0.648
C3	-1.264	0.028	-0.507
C4	-2.708	0.027	0.005
O5	1.691	1.132	-0.049
O6	1.795	-1.133	-0.180
H7	-0.416	-1.020	1.206
H8	-0.358	0.768	1.333
H9	-1.109	-0.814	-1.202
H10	-1.064	0.953	-1.073
H11	-3.422	0.102	-0.831
H12	-2.931	-0.900	0.560
H13	-2.890	0.878	0.683
H14	2.577	1.007	-0.435

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5115	2.5190	3.8845	1.3735	1.2184	2.1210	2.1496	2.7227	2.7543	4.6960	4.1977	4.2223	1.8899
C2	1.5115		1.5460	2.5502	2.3900	2.4354	1.1003	1.1015	2.1686	2.1724	3.5113	2.8094	2.8175	3.2135
C3	2.5190	1.5460		1.5326	3.1872	3.2877	2.1797	2.1801	1.1030	1.1028	2.1836	2.1861	2.1870	3.9649
C4	3.8845	2.5502	1.5326		4.5359	4.6536	2.7914	2.7989	2.1734	2.1732	1.1020	1.1031	1.1032	5.3939
O5	1.3735	2.3900	3.1872	4.5359		2.2706	3.2623	2.4977	3.5997	2.9445	5.2739	5.0852	4.6454	0.9754
O6	1.2184	2.4354	3.2877	4.6536	2.2706		2.6115	3.2458	3.0950	3.6499	5.4001	4.7889	5.1704	2.2922
H7	2.1210	1.1003	2.1797	2.7914	3.2623	2.6115		1.7935	2.5141	3.0832	3.8003	2.5993	3.1618	3.9700
H8	2.1496	1.1015	2.1801	2.7989	2.4977	3.2458	1.7935		3.0812	2.5138	3.8096	3.1620	2.6159	3.4351
H9	2.7227	2.1686	1.1030	2.1734	3.5997	3.0950	2.5141	3.0812		1.7731	2.5151	2.5362	3.0968	4.1830
H10	2.7543	2.1724	1.1028	2.1732	2.9445	3.6499	3.0832	2.5138	1.7731		2.5186	3.0960	2.5339	3.6977
H11	4.6960	3.5113	2.1836	1.1020	5.2739	5.4001	3.8003	3.8096	2.5151	2.5186		1.7829	1.7831	6.0805
H12	4.1977	2.8094	2.1861	1.1031	5.0852	4.7889	2.5993	3.1620	2.5362	3.0960	1.7829		1.7832	5.9135
H13	4.2223	2.8175	2.1870	1.1032	4.6454	5.1704	3.1618	2.6159	3.0968	2.5339	1.7831	1.7832		5.5819
H14	1.8899	3.2135	3.9649	5.3939	0.9754	2.2922	3.9700	3.4351	4.1830	3.6977	6.0805	5.9135	5.5819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.950	C1	C2	H7	107.561
C1	C2	H8	109.706	C1	O5	H14	105.893
C2	C1	O5	111.788	C2	C1	O6	125.946
C2	C3	C4	111.859	C2	C3	H9	108.747
C2	C3	H10	109.051	C3	C2	H7	109.763
C3	C2	H8	109.723	C3	C4	H11	110.895
C3	C4	H12	111.031	C3	C4	H13	111.098
C4	C3	H9	110.029	C4	C3	H10	110.031
O5	C1	O6	122.227	H7	C2	H8	109.093
H9	C3	H10	106.990	H11	C4	H12	107.912
H11	C4	H13	107.917	H12	C4	H13	107.847

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

using model chemistry: B97D3/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	0.904
2	C	0.646
3	C	0.625
4	C	0.617
5	O	-0.478
6	O	-0.601
7	H	-0.302
8	H	-0.319
9	H	-0.337
10	H	-0.342
11	H	-0.216
12	H	-0.177
13	H	-0.180
14	H	0.162

	x	y	z	Total
	-1.226	1.402	0.148	1.868
CHELPG
AIM
ESP

	x	y	z
x	11.027	-0.018	-0.365
y	-0.018	8.803	0.015
z	-0.365	0.015	7.737

<r²>	210.710
(<r²>)^1/2	14.516

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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