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	hartrees
Energy at 0K	-307.729027
Energy at 298.15K	-307.738401
HF Energy	-307.729027
Nuclear repulsion energy	238.002437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3704	3593	54.66
2	A	3115	3022	33.74
3	A	3104	3011	30.09
4	A	3097	3004	27.53
5	A	3072	2980	0.23
6	A	3039	2948	31.27
7	A	3029	2938	2.28
8	A	3025	2934	26.95
9	A	1839	1784	305.04
10	A	1483	1439	4.57
11	A	1469	1425	6.41
12	A	1468	1424	1.12
13	A	1448	1405	6.32
14	A	1400	1358	2.25
15	A	1381	1339	35.16
16	A	1368	1327	27.32
17	A	1316	1276	2.27
18	A	1283	1245	2.43
19	A	1250	1213	28.08
20	A	1205	1169	136.88
21	A	1112	1079	4.68
22	A	1079	1047	66.52
23	A	1053	1021	10.02
24	A	924	897	1.13
25	A	888	862	1.76
26	A	869	843	8.99
27	A	760	737	10.37
28	A	719	698	44.03
29	A	622	604	66.35
30	A	573	556	40.50
31	A	430	417	2.68
32	A	333	323	0.95
33	A	251	243	0.03
34	A	190	184	0.02
35	A	95	92	0.21
36	A	29	28	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.195	-0.148	0.065
C2	-0.232	-0.451	0.460
C3	-1.277	0.272	-0.406
C4	-2.710	-0.059	0.015
O5	1.465	1.183	0.136
O6	2.027	-0.956	-0.279
H7	-0.357	-1.542	0.404
H8	-0.360	-0.148	1.515
H9	-1.125	-0.007	-1.464
H10	-1.104	1.359	-0.342
H11	-3.442	0.465	-0.620
H12	-2.912	-1.141	-0.064
H13	-2.899	0.239	1.060
H14	2.396	1.277	-0.142

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5119	2.5517	3.9065	1.3594	1.2095	2.1140	2.1268	2.7821	2.7793	4.7276	4.2276	4.2312	1.8743
C2	1.5119		1.5384	2.5480	2.3782	2.4300	1.0996	1.1047	2.1674	2.1639	3.5088	2.8165	2.8193	3.2019
C3	2.5517	1.5384		1.5295	2.9399	3.5274	2.1903	2.1698	1.1044	1.1022	2.1841	2.1879	2.1863	3.8166
C4	3.9065	2.5480	1.5295		4.3575	4.8300	2.8089	2.7893	2.1678	2.1717	1.1016	1.1031	1.1033	5.2795
O5	1.3594	2.3782	2.9399	4.3575		2.2496	3.2890	2.6469	3.2685	2.6195	5.0170	4.9596	4.5597	0.9751
O6	1.2095	2.4300	3.5274	4.8300	2.2496		2.5483	3.0936	3.4986	3.8946	5.6610	4.9473	5.2428	2.2673
H7	2.1140	1.0996	2.1903	2.8089	3.2890	2.5483		1.7823	2.5374	3.0878	3.8208	2.6287	3.1727	3.9776
H8	2.1268	1.1047	2.1698	2.7893	2.6469	3.0936	1.7823		3.0786	2.5051	3.7992	3.1605	2.6082	3.5169
H9	2.7821	2.1674	1.1044	2.1678	3.2685	3.4986	2.5374	3.0786		1.7674	2.5105	2.5374	3.0944	3.9737
H10	2.7793	2.1639	1.1022	2.1717	2.6195	3.8946	3.0878	2.5051	1.7674		2.5185	3.0975	2.5379	3.5063
H11	4.7276	3.5088	2.1841	1.1016	5.0170	5.6610	3.8208	3.7992	2.5105	2.5185		1.7799	1.7800	5.9132
H12	4.2276	2.8165	2.1879	1.1031	4.9596	4.9473	2.6287	3.1605	2.5374	3.0975	1.7799		1.7793	5.8326
H13	4.2312	2.8193	2.1863	1.1033	4.5597	5.2428	3.1727	2.6082	3.0944	2.5379	1.7800	1.7793		5.5272
H14	1.8743	3.2019	3.8166	5.2795	0.9751	2.2673	3.9776	3.5169	3.9737	3.5063	5.9132	5.8326	5.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.546	C1	C2	H7	107.031
C1	C2	H8	107.724	C1	O5	H14	105.626
C2	C1	O5	111.726	C2	C1	O6	126.123
C2	C3	C4	112.307	C2	C3	H9	109.080
C2	C3	H10	108.941	C3	C2	H7	111.165
C3	C2	H8	109.259	C3	C4	H11	111.177
C3	C4	H12	111.386	C3	C4	H13	111.254
C4	C3	H9	109.722	C4	C3	H10	110.163
O5	C1	O6	122.150	H7	C2	H8	107.906
H9	C3	H10	106.448	H11	C4	H12	107.667
H11	C4	H13	107.670	H12	C4	H13	107.497

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

using model chemistry: B3LYP/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	0.123
2	C	0.037
3	C	-0.054
4	C	-0.010
5	O	-0.175
6	O	-0.236
7	H	0.026
8	H	0.036
9	H	0.017
10	H	0.025
11	H	0.019
12	H	0.022
13	H	0.020
14	H	0.150

	x	y	z	Total
	-1.119	1.260	0.302	1.711
CHELPG
AIM
ESP

	x	y	z
x	8.970	-0.008	-0.309
y	-0.008	7.274	0.039
z	-0.309	0.039	6.064

<r²>	210.192
(<r²>)^1/2	14.498

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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