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	hartrees
Energy at 0K	-303.562092
Energy at 298.15K	-303.570721
HF Energy	-303.562092
Nuclear repulsion energy	229.546423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3465	3206	33.14
2	A	3375	3123	5.43
3	A	3371	3119	3.30
4	A	3349	3098	2.11
5	A	3332	3082	0.36
6	A	3239	2997	5.65
7	A	3228	2987	0.60
8	A	3209	2969	3.50
9	A	1789	1655	62.45
10	A	1652	1529	2.22
11	A	1645	1522	3.55
12	A	1627	1505	0.56
13	A	1597	1478	0.62
14	A	1530	1415	0.24
15	A	1454	1345	6.67
16	A	1402	1297	13.85
17	A	1381	1277	0.31
18	A	1350	1249	6.33
19	A	1319	1220	1.26
20	A	1220	1129	61.48
21	A	1155	1069	6.10
22	A	1085	1004	37.17
23	A	1074	994	22.24
24	A	944	873	1.73
25	A	913	845	7.84
26	A	829	767	2.40
27	A	774	716	3.63
28	A	656	607	49.54
29	A	594	550	14.36
30	A	497	460	22.95
31	A	373	345	1.45
32	A	318	294	1.03
33	A	228	211	0.00
34	A	176	162	0.14
35	A	83	76	0.06
36	A	14	13	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.224	-0.159	0.095
C2	-0.265	-0.306	0.606
C3	-1.310	0.122	-0.497
C4	-2.789	-0.011	0.009
O5	1.577	1.249	0.062
O6	2.031	-1.069	-0.261
H7	-0.428	-1.368	0.893
H8	-0.400	0.327	1.511
H9	-1.169	-0.512	-1.400
H10	-1.110	1.175	-0.793
H11	-3.497	0.298	-0.786
H12	-3.015	-1.059	0.290
H13	-2.958	0.632	0.897
H14	2.557	1.197	-0.305

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5815	2.6174	4.0169	1.4517	1.2668	2.1971	2.2089	2.8433	2.8314	4.8246	4.3380	4.3318	1.9430
C2	1.5815		1.5785	2.6102	2.4710	2.5700	1.1115	1.1125	2.2095	2.2058	3.5706	2.8685	2.8669	3.3247
C3	2.6174	1.5785		1.5692	3.1485	3.5545	2.2201	2.2142	1.1121	1.1121	2.2134	2.2187	2.2183	4.0179
C4	4.0169	2.6102	1.5692		4.5440	4.9420	2.8628	2.8421	2.2050	2.2068	1.1088	1.1087	1.1087	5.4896
O5	1.4517	2.4710	3.1485	4.5440		2.3838	3.3991	2.6182	3.5742	2.8202	5.2313	5.1440	4.6523	1.0479
O6	1.2668	2.5700	3.5545	4.9420	2.3838		2.7325	3.3160	3.4415	3.8967	5.7187	5.0757	5.3970	2.3269
H7	2.1971	1.1115	2.2201	2.8628	3.3991	2.7325		1.8038	2.5566	3.1262	3.8746	2.6740	3.2253	4.1137
H8	2.2089	1.1125	2.2142	2.8421	2.6182	3.3160	1.8038		3.1253	2.5558	3.8564	3.2018	2.6492	3.5772
H9	2.8433	2.2095	1.1121	2.2050	3.5742	3.4415	2.5566	3.1253		1.7944	2.5406	2.5617	3.1282	4.2427
H10	2.8314	2.2058	1.1121	2.2068	2.8202	3.8967	3.1262	2.5558	1.7944		2.5434	3.1297	2.5625	3.6991
H11	4.8246	3.5706	2.2134	1.1088	5.2313	5.7187	3.8746	3.8564	2.5406	2.5434		1.7980	1.7980	6.1393
H12	4.3380	2.8685	2.2187	1.1087	5.1440	5.0757	2.6740	3.2018	2.5617	3.1297	1.7980		1.7979	6.0407
H13	4.3318	2.8669	2.2183	1.1087	4.6523	5.3970	3.2253	2.6492	3.1282	2.5625	1.7980	1.7979		5.6729
H14	1.9430	3.3247	4.0179	5.4896	1.0479	2.3269	4.1137	3.5772	4.2427	3.6991	6.1393	6.0407	5.6729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.842	C1	C2	H7	108.070
C1	C2	H8	108.906	C1	O5	H14	100.791
C2	C1	O5	109.025	C2	C1	O6	128.581
C2	C3	C4	112.040	C2	C3	H9	109.175
C2	C3	H10	108.895	C3	C2	H7	110.029
C3	C2	H8	109.517	C3	C4	H11	110.297
C3	C4	H12	110.722	C3	C4	H13	110.688
C4	C3	H9	109.462	C4	C3	H10	109.601
O5	C1	O6	122.388	H7	C2	H8	108.400
H9	C3	H10	107.560	H11	C4	H12	108.348
H11	C4	H13	108.351	H12	C4	H13	108.355

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

using model chemistry: BLYP/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	0.169
2	C	-0.146
3	C	-0.123
4	C	-0.212
5	O	-0.190
6	O	-0.203
7	H	0.081
8	H	0.081
9	H	0.072
10	H	0.074
11	H	0.073
12	H	0.071
13	H	0.071
14	H	0.182

	x	y	z	Total
	-0.410	0.794	0.053	0.895
CHELPG
AIM
ESP

	x	y	z
x	5.398	0.105	-0.441
y	0.105	4.322	0.052
z	-0.441	0.052	2.975

<r²>	220.537
(<r²>)^1/2	14.851

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

using model chemistry: BLYP/STO-3G

States and conformations

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