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	hartrees
Energy at 0K	-306.866587
Energy at 298.15K	-306.876060
HF Energy	-305.894335
Nuclear repulsion energy	238.669247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3620	55.99
2	A	3196	3008	42.45
3	A	3188	3002	31.84
4	A	3182	2996	20.44
5	A	3159	2974	0.42
6	A	3122	2939	22.86
7	A	3109	2927	8.69
8	A	3102	2920	24.62
9	A	1870	1761	273.18
10	A	1567	1475	3.41
11	A	1558	1466	5.58
12	A	1553	1462	0.89
13	A	1534	1444	5.34
14	A	1473	1387	2.83
15	A	1445	1360	23.30
16	A	1418	1335	47.03
17	A	1364	1284	2.53
18	A	1335	1256	2.61
19	A	1300	1224	10.90
20	A	1246	1173	144.07
21	A	1152	1085	3.78
22	A	1121	1056	78.43
23	A	1087	1023	7.95
24	A	950	894	1.27
25	A	914	861	1.50
26	A	894	841	8.56
27	A	767	722	9.52
28	A	731	688	52.32
29	A	629	592	79.90
30	A	581	547	46.58
31	A	435	410	2.77
32	A	339	319	1.61
33	A	253	238	0.04
34	A	192	181	0.06
35	A	94	88	0.23
36	A	45	42	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.148	0.073
C2	-0.236	-0.417	0.501
C3	-1.263	0.259	-0.417
C4	-2.697	-0.056	0.004
O5	1.478	1.180	0.123
O6	1.995	-0.978	-0.288
H7	-0.371	-1.499	0.507
H8	-0.359	-0.050	1.523
H9	-1.099	-0.076	-1.444
H10	-1.096	1.337	-0.405
H11	-3.415	0.429	-0.658
H12	-2.886	-1.131	-0.025
H13	-2.890	0.290	1.022
H14	2.395	1.260	-0.177

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5088	2.5306	3.8848	1.3608	1.2144	2.1064	2.1211	2.7435	2.7645	4.6941	4.1899	4.2073	1.8728
C2	1.5088		1.5349	2.5371	2.3733	2.4320	1.0896	1.0933	2.1555	2.1542	3.4882	2.7947	2.7956	3.1931
C3	2.5306	1.5349		1.5275	2.9420	3.4880	2.1768	2.1626	1.0936	1.0912	2.1718	2.1724	2.1714	3.8006
C4	3.8848	2.5371	1.5275		4.3565	4.7913	2.7825	2.7884	2.1576	2.1620	1.0905	1.0916	1.0917	5.2632
O5	1.3608	2.3733	2.9420	4.3565		2.2570	3.2777	2.6170	3.2674	2.6327	5.0117	4.9407	4.5474	0.9685
O6	1.2144	2.4320	3.4880	4.7913	2.2570		2.5504	3.1122	3.4240	3.8643	5.6025	4.8908	5.2142	2.2758
H7	2.1064	1.0896	2.1768	2.7825	3.2777	2.5504		1.7696	2.5220	3.0659	3.7863	2.5964	3.1315	3.9662
H8	2.1211	1.0933	2.1626	2.7884	2.6170	3.1122	1.7696		3.0587	2.4871	3.7849	3.1548	2.6024	3.4921
H9	2.7435	2.1555	1.0936	2.1576	3.2674	3.4240	2.5220	3.0587		1.7548	2.4979	2.5144	3.0698	3.9494
H10	2.7645	2.1542	1.0912	2.1620	2.6327	3.8643	3.0659	2.4871	1.7548		2.5032	3.0728	2.5196	3.4998
H11	4.6941	3.4882	2.1718	1.0905	5.0117	5.6025	3.7863	3.7849	2.4979	2.5032		1.7649	1.7650	5.8890
H12	4.1899	2.7947	2.1724	1.0916	4.9407	4.8908	2.5964	3.1548	2.5144	3.0728	1.7649		1.7652	5.7993
H13	4.2073	2.7956	2.1714	1.0917	4.5474	5.2142	3.1315	2.6024	3.0698	2.5196	1.7650	1.7652		5.5055
H14	1.8728	3.1931	3.8006	5.2632	0.9685	2.2758	3.9662	3.4921	3.9494	3.4998	5.8890	5.7993	5.5055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.486	C1	C2	H7	107.218
C1	C2	H8	108.146	C1	O5	H14	105.801
C2	C1	O5	111.490	C2	C1	O6	126.185
C2	C3	C4	111.877	C2	C3	H9	109.026
C2	C3	H10	109.058	C3	C2	H7	110.933
C3	C2	H8	109.598	C3	C4	H11	111.002
C3	C4	H12	110.991	C3	C4	H13	110.894
C4	C3	H9	109.695	C4	C3	H10	110.182
O5	C1	O6	122.322	H7	C2	H8	108.323
H9	C3	H10	106.866	H11	C4	H12	107.963
H11	C4	H13	107.958	H12	C4	H13	107.898

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

using model chemistry: QCISD/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: QCISD/6-31G**

States and conformations

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