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	hartrees
Energy at 0K	-59.307875
Energy at 298.15K	-59.317182
HF Energy	-59.307875
Nuclear repulsion energy	131.425775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3527	25.65
2	A	3104	3025	45.61
3	A	3074	2996	50.07
4	A	3072	2994	55.31
5	A	3047	2969	0.86
6	A	3026	2949	24.05
7	A	3002	2925	17.69
8	A	2982	2906	42.30
9	A	1684	1641	278.38
10	A	1533	1494	11.26
11	A	1522	1483	9.13
12	A	1519	1480	2.04
13	A	1498	1460	6.41
14	A	1434	1398	4.22
15	A	1381	1346	7.81
16	A	1350	1315	44.39
17	A	1322	1288	5.90
18	A	1306	1272	13.62
19	A	1257	1224	1.23
20	A	1177	1147	78.56
21	A	1116	1088	10.15
22	A	1066	1039	133.94
23	A	1041	1014	45.86
24	A	910	887	2.28
25	A	896	873	5.82
26	A	844	822	23.72
27	A	762	743	3.26
28	A	688	671	53.31
29	A	600	585	114.87
30	A	549	535	50.98
31	A	413	402	3.69
32	A	325	317	1.89
33	A	233	227	0.04
34	A	183	178	0.12
35	A	91	88	0.25
36	A	42	41	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.155	0.090
C2	-0.245	-0.355	0.556
C3	-1.284	0.200	-0.468
C4	-2.739	-0.029	0.014
O5	1.554	1.200	0.093
O6	1.987	-1.040	-0.281
H7	-0.390	-1.429	0.709
H8	-0.374	0.158	1.519
H9	-1.133	-0.295	-1.439
H10	-1.100	1.271	-0.620
H11	-3.458	0.365	-0.717
H12	-2.951	-1.099	0.150
H13	-2.924	0.476	0.973
H14	2.480	1.302	-0.227

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5202	2.5598	3.9303	1.4031	1.2484	2.1212	2.1399	2.7835	2.7879	4.7442	4.2461	4.2526	1.9723
C2	1.5202		1.5615	2.5736	2.4225	2.4795	1.0950	1.0981	2.1851	2.1813	3.5304	2.8361	2.8356	3.2835
C3	2.5598	1.5615		1.5493	3.0618	3.5030	2.1999	2.1856	1.0998	1.0977	2.1936	2.2010	2.1996	3.9298
C4	3.9303	2.5736	1.5493		4.4666	4.8416	2.8221	2.8095	2.1816	2.1858	1.0980	1.0990	1.0992	5.3914
O5	1.4031	2.4225	3.0618	4.4666		2.3117	3.3277	2.6146	3.4356	2.7492	5.1452	5.0582	4.6206	0.9844
O6	1.2484	2.4795	3.5030	4.8416	2.3117		2.6037	3.2009	3.4103	3.8706	5.6395	4.9566	5.2895	2.3940
H7	2.1212	1.0950	2.1999	2.8221	3.3277	2.6037		1.7822	2.5406	3.0922	3.8296	2.6423	3.1811	4.0709
H8	2.1399	1.0981	2.1856	2.8095	2.6146	3.2009	1.7822		3.0867	2.5172	3.8143	3.1772	2.6266	3.5354
H9	2.7835	2.1851	1.0998	2.1816	3.4356	3.4103	2.5406	3.0867		1.7673	2.5217	2.5445	3.1007	4.1319
H10	2.7879	2.1813	1.0977	2.1858	2.7492	3.8706	3.0922	2.5172	1.7673		2.5276	3.1038	2.5481	3.6014
H11	4.7442	3.5304	2.1936	1.0980	5.1452	5.6395	3.8296	3.8143	2.5217	2.5276		1.7751	1.7755	6.0309
H12	4.2461	2.8361	2.2010	1.0990	5.0582	4.9566	2.6423	3.1772	2.5445	3.1038	1.7751		1.7769	5.9497
H13	4.2526	2.8356	2.1996	1.0992	4.6206	5.2895	3.1811	2.6266	3.1007	2.5481	1.7755	1.7769		5.5963
H14	1.9723	3.2835	3.9298	5.3914	0.9844	2.3940	4.0709	3.5354	4.1319	3.6014	6.0309	5.9497	5.5963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.323	C1	C2	H7	107.291
C1	C2	H8	108.555	C1	O5	H14	110.158
C2	C1	O5	111.869	C2	C1	O6	126.892
C2	C3	C4	111.650	C2	C3	H9	109.149
C2	C3	H10	108.975	C3	C2	H7	110.586
C3	C2	H8	109.288	C3	C4	H11	110.764
C3	C4	H12	111.285	C3	C4	H13	111.168
C4	C3	H9	109.716	C4	C3	H10	110.163
O5	C1	O6	121.231	H7	C2	H8	108.704
H9	C3	H10	107.071	H11	C4	H12	107.795
H11	C4	H13	107.812	H12	C4	H13	107.862

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

using model chemistry: B3LYP/CEP-121G

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	0.092
2	C	-0.305
3	C	-0.233
4	C	-0.473
5	O	-0.378
6	O	-0.152
7	H	0.164
8	H	0.159
9	H	0.143
10	H	0.161
11	H	0.156
12	H	0.147
13	H	0.145
14	H	0.374

	x	y	z	Total
	-1.458	1.316	0.312	1.988
CHELPG
AIM
ESP

	x	y	z
x	9.287	-0.146	-0.357
y	-0.146	7.771	0.114
z	-0.357	0.114	6.402

<r²>	174.918
(<r²>)^1/2	13.226

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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