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	hartrees
Energy at 0K	-307.644862
Energy at 298.15K	-307.654279
HF Energy	-307.644862
Nuclear repulsion energy	240.122911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3633	42.41
2	A	3153	3022	35.49
3	A	3137	3007	35.77
4	A	3132	3002	34.98
5	A	3108	2979	0.26
6	A	3078	2951	30.52
7	A	3065	2938	6.62
8	A	3058	2931	28.20
9	A	1874	1797	349.86
10	A	1525	1462	9.58
11	A	1518	1455	10.66
12	A	1511	1449	2.19
13	A	1486	1425	8.36
14	A	1428	1368	6.29
15	A	1404	1346	44.57
16	A	1389	1331	20.29
17	A	1340	1285	1.76
18	A	1299	1245	0.60
19	A	1275	1223	50.12
20	A	1228	1177	145.17
21	A	1129	1082	6.82
22	A	1099	1053	67.47
23	A	1072	1027	8.33
24	A	938	899	1.64
25	A	900	863	2.66
26	A	882	846	8.07
27	A	762	730	38.50
28	A	735	705	34.86
29	A	641	614	79.36
30	A	585	561	45.74
31	A	432	415	3.19
32	A	331	318	1.13
33	A	246	236	0.03
34	A	187	179	0.02
35	A	97	93	0.21
36	A	35	33	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.147	0.069
C2	-0.231	-0.437	0.476
C3	-1.259	0.255	-0.417
C4	-2.683	-0.051	0.014
O5	1.456	1.171	0.132
O6	2.000	-0.952	-0.282
H7	-0.358	-1.518	0.457
H8	-0.364	-0.100	1.508
H9	-1.109	-0.065	-1.452
H10	-1.081	1.331	-0.396
H11	-3.407	0.444	-0.634
H12	-2.889	-1.122	-0.019
H13	-2.870	0.289	1.035
H14	2.372	1.279	-0.152

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4996	2.5224	3.8677	1.3474	1.1996	2.0986	2.1126	2.7523	2.7432	4.6812	4.1877	4.1886	1.8704
C2	1.4996		1.5275	2.5250	2.3557	2.4121	1.0888	1.0934	2.1508	2.1465	3.4780	2.7890	2.7929	3.1805
C3	2.5224	1.5275		1.5186	2.9179	3.4783	2.1725	2.1525	1.0931	1.0910	2.1671	2.1701	2.1683	3.7824
C4	3.8677	2.5250	1.5186		4.3173	4.7784	2.7851	2.7595	2.1505	2.1551	1.0903	1.0916	1.0917	5.2297
O5	1.3474	2.3557	2.9179	4.3173		2.2302	3.2598	2.6112	3.2583	2.5962	4.9768	4.9151	4.5061	0.9649
O6	1.1996	2.4121	3.4783	4.7784	2.2302		2.5352	3.0849	3.4388	3.8362	5.5957	4.8989	5.1949	2.2662
H7	2.0986	1.0888	2.1725	2.7851	3.2598	2.5352		1.7647	2.5142	3.0606	3.7866	2.6056	3.1473	3.9560
H8	2.1126	1.0934	2.1525	2.7595	2.6112	3.0849	1.7647		3.0522	2.4874	3.7615	3.1230	2.5797	3.4842
H9	2.7523	2.1508	1.0931	2.1505	3.2583	3.4388	2.5142	3.0522		1.7497	2.4912	2.5172	3.0667	3.9518
H10	2.7432	2.1465	1.0910	2.1551	2.5962	3.8362	3.0606	2.4874	1.7497		2.5014	3.0706	2.5168	3.4616
H11	4.6812	3.4780	2.1671	1.0903	4.9768	5.5957	3.7866	3.7615	2.4912	2.5014		1.7603	1.7604	5.8592
H12	4.1877	2.7890	2.1701	1.0916	4.9151	4.8989	2.6056	3.1230	2.5172	3.0706	1.7603		1.7611	5.7845
H13	4.1886	2.7929	2.1683	1.0917	4.5061	5.1949	3.1473	2.5797	3.0667	2.5168	1.7604	1.7611		5.4646
H14	1.8704	3.1805	3.7824	5.2297	0.9649	2.2662	3.9560	3.4842	3.9518	3.4616	5.8592	5.7845	5.4646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.875	C1	C2	H7	107.281
C1	C2	H8	108.100	C1	O5	H14	106.804
C2	C1	O5	111.561	C2	C1	O6	126.310
C2	C3	C4	111.976	C2	C3	H9	109.197
C2	C3	H10	108.982	C3	C2	H7	111.169
C3	C2	H8	109.309	C3	C4	H11	111.271
C3	C4	H12	111.432	C3	C4	H13	111.282
C4	C3	H9	109.780	C4	C3	H10	110.270
O5	C1	O6	122.128	H7	C2	H8	107.939
H9	C3	H10	106.477	H11	C4	H12	107.563
H11	C4	H13	107.563	H12	C4	H13	107.529

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

using model chemistry: B1B95/6-311G*

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	0.427
2	C	-0.514
3	C	-0.451
4	C	-0.650
5	O	-0.512
6	O	-0.339
7	H	0.251
8	H	0.246
9	H	0.228
10	H	0.240
11	H	0.227
12	H	0.221
13	H	0.220
14	H	0.404

	x	y	z	Total
	-1.090	1.279	0.282	1.704
CHELPG
AIM
ESP

	x	y	z
x	8.857	-0.074	-0.317
y	-0.074	7.258	0.041
z	-0.317	0.041	6.108

<r²>	206.636
(<r²>)^1/2	14.375

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

using model chemistry: B1B95/6-311G*

States and conformations

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