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	hartrees
Energy at 0K	-303.670780
Energy at 298.15K	-303.679793
HF Energy	-303.670780
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3805	16.41
2	A	3529	3529	1.56
3	A	3527	3527	0.96
4	A	3509	3509	0.14
5	A	3494	3494	0.38
6	A	3393	3393	1.72
7	A	3386	3386	0.72
8	A	3353	3353	1.65
9	A	1920	1920	76.40
10	A	1710	1710	2.88
11	A	1702	1702	4.06
12	A	1688	1688	0.82
13	A	1659	1659	1.45
14	A	1599	1599	0.68
15	A	1542	1542	9.01
16	A	1508	1508	20.71
17	A	1443	1443	0.32
18	A	1419	1419	2.76
19	A	1381	1381	6.78
20	A	1312	1312	94.36
21	A	1220	1220	6.58
22	A	1166	1166	28.75
23	A	1153	1153	9.25
24	A	1007	1007	1.63
25	A	963	963	4.25
26	A	902	902	2.14
27	A	813	813	4.66
28	A	674	674	30.23
29	A	612	612	52.35
30	A	540	540	28.82
31	A	402	402	1.51
32	A	341	341	1.42
33	A	250	250	0.01
34	A	189	189	0.13
35	A	92	92	0.05
36	A	52	52	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.205	-0.153	0.089
C2	-0.262	-0.336	0.578
C3	-1.290	0.162	-0.480
C4	-2.748	-0.020	0.010
O5	1.553	1.218	0.083
O6	2.004	-1.039	-0.271
H7	-0.424	-1.406	0.786
H8	-0.398	0.225	1.517
H9	-1.144	-0.395	-1.419
H10	-1.100	1.227	-0.691
H11	-3.455	0.338	-0.752
H12	-2.959	-1.079	0.209
H13	-2.918	0.547	0.936
H14	2.512	1.192	-0.267

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5572	2.5780	3.9558	1.4154	1.2462	2.1689	2.1792	2.8019	2.7972	4.7605	4.2669	4.2668	1.9098
C2	1.5572		1.5569	2.5695	2.4410	2.5203	1.1010	1.1020	2.1839	2.1809	3.5237	2.8211	2.8217	3.2787
C3	2.5780	1.5569		1.5491	3.0843	3.5125	2.1934	2.1881	1.1018	1.1017	2.1893	2.1915	2.1917	3.9448
C4	3.9558	2.5695	1.5491		4.4763	4.8685	2.8154	2.8029	2.1805	2.1822	1.0987	1.0989	1.0988	5.4052
O5	1.4154	2.4410	3.0843	4.4763		2.3291	3.3595	2.6172	3.4834	2.7633	5.1530	5.0648	4.6011	1.0216
O6	1.2462	2.5203	3.5125	4.8685	2.3291		2.6729	3.2499	3.4125	3.8659	5.6507	4.9863	5.3106	2.2881
H7	2.1689	1.1010	2.1934	2.8154	3.3595	2.6729		1.7869	2.5300	3.0933	3.8200	2.6203	3.1717	4.0590
H8	2.1792	1.1020	2.1881	2.8029	2.6172	3.2499	1.7869		3.0922	2.5247	3.8089	3.1576	2.6069	3.5479
H9	2.8019	2.1839	1.1018	2.1805	3.4834	3.4125	2.5300	3.0922		1.7783	2.5145	2.5322	3.0950	4.1492
H10	2.7972	2.1809	1.1017	2.1822	2.7633	3.8659	3.0933	2.5247	1.7783		2.5184	3.0961	2.5329	3.6370
H11	4.7605	3.5237	2.1893	1.0987	5.1530	5.6507	3.8200	3.8089	2.5145	2.5184		1.7826	1.7829	6.0477
H12	4.2669	2.8211	2.1915	1.0989	5.0648	4.9863	2.6203	3.1576	2.5322	3.0961	1.7826		1.7820	5.9430
H13	4.2668	2.8217	2.1917	1.0988	4.6011	5.3106	3.1717	2.6069	3.0950	2.5329	1.7829	1.7820		5.5995
H14	1.9098	3.2787	3.9448	5.4052	1.0216	2.2881	4.0590	3.5479	4.1492	3.6370	6.0477	5.9430	5.5995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.758	C1	C2	H7	108.131
C1	C2	H8	108.862	C1	O5	H14	101.977
C2	C1	O5	110.314	C2	C1	O6	127.708
C2	C3	C4	111.638	C2	C3	H9	109.260
C2	C3	H10	109.033	C3	C2	H7	110.040
C3	C2	H8	109.566	C3	C4	H11	110.398
C3	C4	H12	110.563	C3	C4	H13	110.581
C4	C3	H9	109.531	C4	C3	H10	109.672
O5	C1	O6	121.974	H7	C2	H8	108.408
H9	C3	H10	107.617	H11	C4	H12	108.422
H11	C4	H13	108.448	H12	C4	H13	108.356

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

using model chemistry: wB97X-D/STO-3G

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	0.217
2	C	-0.153
3	C	-0.127
4	C	-0.221
5	O	-0.233
6	O	-0.231
7	H	0.086
8	H	0.086
9	H	0.074
10	H	0.078
11	H	0.076
12	H	0.074
13	H	0.074
14	H	0.201

	x	y	z	Total
	-0.488	0.760	0.096	0.909
CHELPG
AIM
ESP

	x	y	z
x	4.875	0.031	-0.413
y	0.031	4.084	0.096
z	-0.413	0.096	2.848

<r²>	214.597
(<r²>)^1/2	14.649

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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