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	hartrees
Energy at 0K	-301.970587
Energy at 298.15K	-301.979886
HF Energy	-301.970587
Nuclear repulsion energy	236.130926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4248	3468	8.66
2	A	3754	3065	2.20
3	A	3754	3065	1.26
4	A	3738	3052	0.10
5	A	3724	3041	0.67
6	A	3615	2951	1.26
7	A	3611	2948	1.15
8	A	3570	2915	1.93
9	A	2138	1746	95.74
10	A	1844	1506	0.82
11	A	1835	1498	2.27
12	A	1824	1489	0.31
13	A	1794	1465	1.53
14	A	1745	1425	0.35
15	A	1695	1384	13.75
16	A	1650	1347	18.01
17	A	1557	1271	1.90
18	A	1542	1259	6.94
19	A	1496	1221	22.86
20	A	1443	1178	99.76
21	A	1321	1078	3.71
22	A	1274	1040	25.57
23	A	1244	1016	3.00
24	A	1085	886	0.64
25	A	1041	850	1.39
26	A	984	803	2.30
27	A	869	709	3.24
28	A	729	595	20.65
29	A	606	495	51.63
30	A	568	464	71.08
31	A	433	353	1.37
32	A	364	298	1.99
33	A	252	206	0.01
34	A	201	164	0.14
35	A	94	77	0.05
36	A	53	44	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.198	-0.154	0.078
C2	-0.253	-0.400	0.537
C3	-1.277	0.198	-0.456
C4	-2.729	-0.019	0.013
O5	1.523	1.199	0.111
O6	2.000	-0.994	-0.283
H7	-0.400	-1.473	0.634
H8	-0.384	0.054	1.518
H9	-1.140	-0.261	-1.433
H10	-1.083	1.264	-0.565
H11	-3.425	0.409	-0.702
H12	-2.947	-1.078	0.111
H13	-2.896	0.454	0.977
H14	2.460	1.238	-0.206

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5417	2.5564	3.9294	1.3922	1.2166	2.1456	2.1492	2.7858	2.7617	4.7216	4.2471	4.2347	1.9006
C2	1.5417		1.5470	2.5589	2.4279	2.4706	1.0875	1.0886	2.1655	2.1617	3.5000	2.8108	2.8115	3.2554
C3	2.5564	1.5470		1.5407	3.0274	3.4920	2.1798	2.1715	1.0886	1.0884	2.1718	2.1769	2.1764	3.8872
C4	3.9294	2.5589	1.5407		4.4238	4.8376	2.8148	2.7870	2.1624	2.1647	1.0859	1.0860	1.0860	5.3432
O5	1.3922	2.4279	3.0274	4.4238		2.2791	3.3340	2.6322	3.4071	2.6935	5.0760	5.0171	4.5638	0.9899
O6	1.2166	2.4706	3.4920	4.8376	2.2791		2.6142	3.1666	3.4236	3.8322	5.6192	4.9641	5.2586	2.2805
H7	2.1456	1.0875	2.1798	2.8148	3.3340	2.6142		1.7644	2.5084	3.0653	3.8048	2.6303	3.1714	4.0298
H8	2.1492	1.0886	2.1715	2.7870	2.6322	3.1666	1.7644		3.0629	2.5087	3.7817	3.1358	2.6002	3.5305
H9	2.7858	2.1655	1.0886	2.1624	3.4071	3.4236	2.5084	3.0629		1.7552	2.4910	2.5138	3.0663	4.0879
H10	2.7617	2.1617	1.0884	2.1647	2.6935	3.8322	3.0653	2.5087	1.7552		2.4961	3.0683	2.5134	3.5614
H11	4.7216	3.5000	2.1718	1.0859	5.0760	5.6192	3.8048	3.7817	2.4910	2.4961		1.7606	1.7607	5.9634
H12	4.2471	2.8108	2.1769	1.0860	5.0171	4.9641	2.6303	3.1358	2.5138	3.0683	1.7606		1.7606	5.8911
H13	4.2347	2.8115	2.1764	1.0860	4.5638	5.2586	3.1714	2.6002	3.0663	2.5134	1.7607	1.7606		5.5403
H14	1.9006	3.2554	3.8872	5.3432	0.9899	2.2805	4.0298	3.5305	4.0879	3.5614	5.9634	5.8911	5.5403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.719	C1	C2	H7	108.142
C1	C2	H8	108.358	C1	O5	H14	104.580
C2	C1	O5	111.588	C2	C1	O6	126.796
C2	C3	C4	111.940	C2	C3	H9	109.255
C2	C3	H10	108.974	C3	C2	H7	110.447
C3	C2	H8	109.735	C3	C4	H11	110.350
C3	C4	H12	110.754	C3	C4	H13	110.712
C4	C3	H9	109.454	C4	C3	H10	109.651
O5	C1	O6	121.615	H7	C2	H8	108.349
H9	C3	H10	107.460	H11	C4	H12	108.315
H11	C4	H13	108.319	H12	C4	H13	108.307

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

using model chemistry: HF/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	0.309
2	C	-0.125
3	C	-0.092
4	C	-0.177
5	O	-0.296
6	O	-0.272
7	H	0.073
8	H	0.074
9	H	0.058
10	H	0.066
11	H	0.062
12	H	0.060
13	H	0.060
14	H	0.202

	x	y	z	Total
	-0.701	0.582	0.165	0.926
CHELPG
AIM
ESP

	x	y	z
x	4.594	-0.075	-0.385
y	-0.075	3.856	0.132
z	-0.385	0.132	2.780

<r²>	211.279
(<r²>)^1/2	14.535

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

using model chemistry: HF/STO-3G

States and conformations

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