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	hartrees
Energy at 0K	-307.186147
Energy at 298.15K	-307.195576
HF Energy	-306.976049
Nuclear repulsion energy	236.212521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3615	32.23
2	A	3154	3154	41.83
3	A	3142	3142	34.45
4	A	3136	3136	21.49
5	A	3114	3114	0.34
6	A	3080	3080	22.29
7	A	3066	3066	8.96
8	A	3059	3059	26.61
9	A	1727	1727	220.93
10	A	1573	1573	7.47
11	A	1563	1563	8.07
12	A	1561	1561	2.11
13	A	1540	1540	4.55
14	A	1479	1479	2.98
15	A	1423	1423	4.20
16	A	1388	1388	44.78
17	A	1362	1362	3.90
18	A	1348	1348	10.38
19	A	1300	1300	0.64
20	A	1207	1207	74.78
21	A	1150	1150	9.47
22	A	1097	1097	144.19
23	A	1063	1063	33.62
24	A	937	937	2.09
25	A	923	923	5.25
26	A	865	865	23.81
27	A	781	781	4.42
28	A	705	705	75.06
29	A	623	623	104.95
30	A	568	568	47.44
31	A	432	432	3.60
32	A	340	340	1.92
33	A	243	243	0.05
34	A	194	194	0.09
35	A	94	94	0.18
36	A	47	47	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.157	0.074
C2	-0.235	-0.432	0.488
C3	-1.276	0.262	-0.422
C4	-2.716	-0.058	0.012
O5	1.477	1.203	0.126
O6	2.030	-0.991	-0.283
H7	-0.372	-1.517	0.473
H8	-0.369	-0.083	1.519
H9	-1.121	-0.064	-1.459
H10	-1.103	1.343	-0.398
H11	-3.441	0.437	-0.642
H12	-2.909	-1.136	-0.026
H13	-2.901	0.282	1.038
H14	2.405	1.356	-0.157

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5046	2.5459	3.9028	1.3911	1.2402	2.1061	2.1235	2.7711	2.7760	4.7188	4.2112	4.2210	1.9569
C2	1.5046		1.5477	2.5537	2.3950	2.4573	1.0934	1.0971	2.1705	2.1655	3.5088	2.8127	2.8142	3.2531
C3	2.5459	1.5477		1.5372	2.9615	3.5388	2.1871	2.1708	1.0976	1.0950	2.1827	2.1859	2.1844	3.8498
C4	3.9028	2.5537	1.5372		4.3802	4.8460	2.7987	2.7890	2.1694	2.1754	1.0949	1.0961	1.0963	5.3152
O5	1.3911	2.3950	2.9615	4.3802		2.2986	3.3073	2.6466	3.2971	2.6368	5.0367	4.9736	4.5661	0.9817
O6	1.2402	2.4573	3.5388	4.8460	2.2986		2.5733	3.1355	3.4889	3.9083	5.6659	4.9484	5.2614	2.3799
H7	2.1061	1.0934	2.1871	2.7987	3.3073	2.5733		1.7749	2.5304	3.0774	3.8049	2.6133	3.1541	4.0453
H8	2.1235	1.0971	2.1708	2.7890	2.6466	3.1355	1.7749		3.0716	2.4996	3.7918	3.1538	2.6027	3.5463
H9	2.7711	2.1705	1.0976	2.1694	3.2971	3.4889	2.5304	3.0716		1.7621	2.5098	2.5299	3.0855	4.0184
H10	2.7760	2.1655	1.0950	2.1754	2.6368	3.9083	3.0774	2.4996	1.7621		2.5194	3.0899	2.5339	3.5161
H11	4.7188	3.5088	2.1827	1.0949	5.0367	5.6659	3.8049	3.7918	2.5098	2.5194		1.7713	1.7714	5.9377
H12	4.2112	2.8127	2.1859	1.0961	4.9736	4.9484	2.6133	3.1538	2.5299	3.0899	1.7713		1.7725	5.8711
H13	4.2210	2.8142	2.1844	1.0963	4.5661	5.2614	3.1541	2.6027	3.0855	2.5339	1.7714	1.7725		5.5437
H14	1.9569	3.2531	3.8498	5.3152	0.9817	2.3799	4.0453	3.5463	4.0184	3.5161	5.9377	5.8711	5.5437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.035	C1	C2	H7	107.259
C1	C2	H8	108.399	C1	O5	H14	109.920
C2	C1	O5	111.543	C2	C1	O6	126.815
C2	C3	C4	111.747	C2	C3	H9	109.083
C2	C3	H10	108.844	C3	C2	H7	110.630
C3	C2	H8	109.135	C3	C4	H11	110.929
C3	C4	H12	111.113	C3	C4	H13	110.980
C4	C3	H9	109.726	C4	C3	H10	110.346
O5	C1	O6	121.641	H7	C2	H8	108.246
H9	C3	H10	106.967	H11	C4	H12	107.888
H11	C4	H13	107.891	H12	C4	H13	107.897

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

using model chemistry: B2PLYP/6-31G

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	0.498
2	C	-0.296
3	C	-0.256
4	C	-0.411
5	O	-0.580
6	O	-0.417
7	H	0.170
8	H	0.172
9	H	0.144
10	H	0.165
11	H	0.143
12	H	0.139
13	H	0.139
14	H	0.391

	x	y	z	Total
	-1.225	1.212	0.295	1.749
CHELPG
AIM
ESP

	x	y	z
x	8.232	-0.160	-0.376
y	-0.160	7.059	0.172
z	-0.376	0.172	5.509

<r²>	212.258
(<r²>)^1/2	14.569

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

using model chemistry: B2PLYP/6-31G

States and conformations

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