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	hartrees
Energy at 0K	-306.872783
Energy at 298.15K	-306.882244
HF Energy	-305.902397
Nuclear repulsion energy	238.772728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3639	70.79
2	A	3202	3017	30.96
3	A	3192	3008	31.78
4	A	3186	3002	27.33
5	A	3162	2979	0.48
6	A	3127	2947	20.38
7	A	3112	2933	10.48
8	A	3103	2924	27.34
9	A	1879	1771	352.56
10	A	1557	1468	6.17
11	A	1548	1459	7.68
12	A	1545	1456	1.34
13	A	1530	1441	6.83
14	A	1470	1385	4.21
15	A	1442	1359	20.14
16	A	1410	1328	66.66
17	A	1359	1280	2.90
18	A	1334	1257	5.42
19	A	1296	1221	13.22
20	A	1246	1174	145.31
21	A	1150	1084	3.93
22	A	1120	1055	85.51
23	A	1088	1025	7.91
24	A	951	896	2.24
25	A	916	863	1.04
26	A	898	846	10.39
27	A	767	723	7.33
28	A	734	692	35.34
29	A	621	585	81.10
30	A	582	548	65.56
31	A	439	413	3.07
32	A	338	319	1.68
33	A	248	234	0.03
34	A	191	180	0.13
35	A	90	85	0.33
36	A	42	40	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.146	0.081
C2	-0.238	-0.371	0.535
C3	-1.261	0.227	-0.442
C4	-2.696	-0.041	0.008
O5	1.514	1.171	0.105
O6	1.956	-1.003	-0.285
H7	-0.379	-1.447	0.631
H8	-0.360	0.086	1.520
H9	-1.098	-0.202	-1.434
H10	-1.090	1.302	-0.526
H11	-3.411	0.386	-0.696
H12	-2.890	-1.113	0.075
H13	-2.885	0.398	0.989
H14	2.426	1.237	-0.214

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5068	2.5250	3.8792	1.3587	1.2121	2.1043	2.1210	2.7381	2.7608	4.6880	4.1846	4.2015	1.8842
C2	1.5068		1.5359	2.5355	2.3736	2.4262	1.0894	1.0929	2.1558	2.1566	3.4869	2.7921	2.7936	3.2006
C3	2.5250	1.5359		1.5279	2.9817	3.4479	2.1757	2.1640	1.0934	1.0914	2.1713	2.1726	2.1714	3.8290
C4	3.8792	2.5355	1.5279		4.3824	4.7598	2.7813	2.7862	2.1580	2.1609	1.0905	1.0916	1.0918	5.2835
O5	1.3587	2.3736	2.9817	4.3824		2.2523	3.2733	2.5870	3.3290	2.6825	5.0515	4.9616	4.5531	0.9679
O6	1.2121	2.4262	3.4479	4.7598	2.2523		2.5472	3.1317	3.3609	3.8274	5.5597	4.8612	5.1984	2.2900
H7	2.1043	1.0894	2.1757	2.7813	3.2733	2.5472		1.7723	2.5167	3.0664	3.7841	2.5938	3.1330	3.9731
H8	2.1210	1.0929	2.1640	2.7862	2.5870	3.1317	1.7723		3.0592	2.4899	3.7834	3.1509	2.5994	3.4774
H9	2.7381	2.1558	1.0934	2.1580	3.3290	3.3609	2.5167	3.0592		1.7572	2.4981	2.5139	3.0699	3.9976
H10	2.7608	2.1566	1.0914	2.1609	2.6825	3.8274	3.0664	2.4899	1.7572		2.5014	3.0720	2.5168	3.5296
H11	4.6880	3.4869	2.1713	1.0905	5.0515	5.5597	3.7841	3.7834	2.4981	2.5014		1.7650	1.7651	5.9182
H12	4.1846	2.7921	2.1726	1.0916	4.9616	4.8612	2.5938	3.1509	2.5139	3.0720	1.7650		1.7662	5.8195
H13	4.2015	2.7936	2.1714	1.0918	4.5531	5.1984	3.1330	2.5994	3.0699	2.5168	1.7651	1.7662		5.5093
H14	1.8842	3.2006	3.8290	5.2835	0.9679	2.2900	3.9731	3.4774	3.9976	3.5296	5.9182	5.8195	5.5093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.166	C1	C2	H7	107.198
C1	C2	H8	108.291	C1	O5	H14	106.958
C2	C1	O5	111.747	C2	C1	O6	125.995
C2	C3	C4	111.704	C2	C3	H9	108.994
C2	C3	H10	109.168	C3	C2	H7	110.796
C3	C2	H8	109.662	C3	C4	H11	110.941
C3	C4	H12	110.979	C3	C4	H13	110.870
C4	C3	H9	109.715	C4	C3	H10	110.057
O5	C1	O6	122.252	H7	C2	H8	108.614
H9	C3	H10	107.083	H11	C4	H12	107.972
H11	C4	H13	107.968	H12	C4	H13	107.983

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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