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	hartrees
Energy at 0K	-305.879847
Energy at 298.15K	-305.889553
HF Energy	-305.879847
Nuclear repulsion energy	240.432728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4055	3644	113.57
2	A	3299	2964	40.86
3	A	3271	2939	45.56
4	A	3268	2937	52.41
5	A	3248	2918	1.10
6	A	3230	2903	21.88
7	A	3211	2885	13.73
8	A	3201	2876	35.47
9	A	2035	1828	431.82
10	A	1655	1487	3.78
11	A	1644	1477	6.64
12	A	1640	1473	0.90
13	A	1627	1461	8.61
14	A	1569	1409	4.74
15	A	1544	1387	33.53
16	A	1512	1358	66.68
17	A	1449	1302	1.66
18	A	1427	1282	3.44
19	A	1386	1245	54.70
20	A	1341	1205	150.70
21	A	1220	1096	11.14
22	A	1196	1074	72.59
23	A	1116	1003	1.48
24	A	990	889	0.08
25	A	974	875	3.17
26	A	953	856	6.13
27	A	816	733	23.29
28	A	794	713	44.54
29	A	669	602	92.76
30	A	621	558	71.82
31	A	463	416	3.82
32	A	354	318	1.79
33	A	262	236	0.03
34	A	202	182	0.12
35	A	98	88	0.39
36	A	44	39	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.184	0.143	0.077
C2	0.233	0.367	0.533
C3	1.261	-0.227	-0.443
C4	2.695	0.036	0.012
O5	-1.528	-1.145	0.107
O6	-1.937	0.988	-0.285
H7	0.374	1.435	0.634
H8	0.352	-0.090	1.510
H9	1.107	0.205	-1.429
H10	1.093	-1.294	-0.536
H11	3.406	-0.387	-0.690
H12	2.896	1.100	0.088
H13	2.885	-0.409	0.985
H14	-2.425	-1.218	-0.205

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5059	2.5268	3.8814	1.3332	1.1879	2.0990	2.1144	2.7424	2.7616	4.6843	4.1906	4.2060	1.8632
C2	1.5059		1.5360	2.5378	2.3598	2.4010	1.0821	1.0857	2.1533	2.1538	3.4829	2.7971	2.7996	3.1816
C3	2.5268	1.5360		1.5275	2.9871	3.4242	2.1696	2.1587	1.0867	1.0845	2.1658	2.1713	2.1704	3.8241
C4	3.8814	2.5378	1.5275		4.3861	4.7382	2.7810	2.7840	2.1505	2.1530	1.0850	1.0859	1.0861	5.2757
O5	1.3332	2.3598	2.9871	4.3861		2.2066	3.2478	2.5725	3.3351	2.7029	5.0556	4.9608	4.5598	0.9523
O6	1.1879	2.4010	3.4242	4.7382	2.2066		2.5262	3.1026	3.3449	3.8014	5.5322	4.8481	5.1784	2.2609
H7	2.0990	1.0821	2.1696	2.7810	3.2478	2.5262		1.7592	2.5110	3.0550	3.7775	2.6022	3.1353	3.9463
H8	2.1144	1.0857	2.1587	2.7840	2.5725	3.1026	1.7592		3.0488	2.4872	3.7761	3.1483	2.6067	3.4536
H9	2.7424	2.1533	1.0867	2.1505	3.3351	3.3449	2.5110	3.0488		1.7444	2.4862	2.5096	3.0596	3.9997
H10	2.7616	2.1538	1.0845	2.1530	2.7029	3.8014	3.0550	2.4872	1.7444		2.4897	3.0611	2.5119	3.5342
H11	4.6843	3.4829	2.1658	1.0850	5.0556	5.5322	3.7775	3.7761	2.4862	2.4897		1.7540	1.7540	5.9102
H12	4.1906	2.7971	2.1713	1.0859	4.9608	4.8481	2.6022	3.1483	2.5096	3.0611	1.7540		1.7553	5.8110
H13	4.2060	2.7996	2.1704	1.0861	4.5598	5.1784	3.1353	2.6067	3.0596	2.5119	1.7540	1.7553		5.5018
H14	1.8632	3.1816	3.8241	5.2757	0.9523	2.2609	3.9463	3.4536	3.9997	3.5342	5.9102	5.8110	5.5018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.331	C1	C2	H7	107.259
C1	C2	H8	108.250	C1	O5	H14	108.060
C2	C1	O5	112.295	C2	C1	O6	125.666
C2	C3	C4	111.871	C2	C3	H9	109.174
C2	C3	H10	109.340	C3	C2	H7	110.734
C3	C2	H8	109.658	C3	C4	H11	110.859
C3	C4	H12	111.250	C3	C4	H13	111.164
C4	C3	H9	109.546	C4	C3	H10	109.866
O5	C1	O6	122.037	H7	C2	H8	108.489
H9	C3	H10	106.916	H11	C4	H12	107.794
H11	C4	H13	107.781	H12	C4	H13	107.836

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

using model chemistry: HF/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	0.735
2	C	-0.397
3	C	-0.330
4	C	-0.483
5	O	-0.695
6	O	-0.556
7	H	0.205
8	H	0.195
9	H	0.176
10	H	0.188
11	H	0.171
12	H	0.164
13	H	0.162
14	H	0.465

	x	y	z	Total
	1.277	-1.428	0.358	1.949
CHELPG
AIM
ESP

	x	y	z
x	7.604	-0.182	0.271
y	-0.182	6.534	-0.134
z	0.271	-0.134	5.558

<r²>	207.254
(<r²>)^1/2	14.396

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

using model chemistry: HF/6-31G*

States and conformations

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