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	hartrees
Energy at 0K	-306.379949
Energy at 298.15K	-306.389184
HF Energy	-305.781379
Nuclear repulsion energy	233.102181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3481	41.12
2	A	3139	3030	47.66
3	A	3123	3015	42.03
4	A	3121	3013	30.88
5	A	3101	2994	0.81
6	A	3061	2954	23.83
7	A	3042	2936	17.89
8	A	3017	2912	34.84
9	A	1663	1605	209.08
10	A	1544	1490	9.84
11	A	1542	1489	9.35
12	A	1534	1481	2.12
13	A	1512	1460	6.88
14	A	1460	1409	5.30
15	A	1418	1369	5.37
16	A	1357	1310	24.47
17	A	1350	1303	0.31
18	A	1319	1273	22.78
19	A	1281	1236	2.86
20	A	1197	1155	61.25
21	A	1133	1093	10.69
22	A	1074	1037	113.34
23	A	1042	1006	94.04
24	A	921	889	1.40
25	A	910	878	10.76
26	A	829	800	52.49
27	A	769	743	3.37
28	A	679	655	56.34
29	A	593	572	128.20
30	A	543	524	48.63
31	A	414	399	2.75
32	A	326	315	2.24
33	A	228	220	0.05
34	A	185	178	0.09
35	A	86	83	0.20
36	A	40	39	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.193	-0.165	0.087
C2	-0.245	-0.371	0.550
C3	-1.285	0.235	-0.456
C4	-2.747	-0.050	0.007
O5	1.537	1.213	0.101
O6	2.011	-1.043	-0.288
H7	-0.406	-1.458	0.657
H8	-0.368	0.112	1.537
H9	-1.117	-0.209	-1.457
H10	-1.112	1.322	-0.537
H11	-3.473	0.380	-0.706
H12	-2.932	-1.138	0.074
H13	-2.935	0.395	1.002
H14	2.468	1.343	-0.210

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5249	2.5680	3.9420	1.4209	1.2570	2.1330	2.1483	2.7783	2.8135	4.7640	4.2375	4.2649	1.9975
C2	1.5249		1.5686	2.5798	2.4268	2.4989	1.1037	1.1052	2.1940	2.1911	3.5440	2.8339	2.8326	3.2983
C3	2.5680	1.5686		1.5594	3.0388	3.5388	2.2081	2.1972	1.1072	1.1044	2.2070	2.2079	2.2075	3.9212
C4	3.9420	2.5798	1.5594		4.4674	4.8690	2.8081	2.8329	2.1963	2.2023	1.1046	1.1055	1.1056	5.4020
O5	1.4209	2.4268	3.0388	4.4674		2.3379	3.3492	2.6275	3.3902	2.7275	5.1430	5.0496	4.6351	0.9899
O6	1.2570	2.4989	3.5388	4.8690	2.3379		2.6274	3.2128	3.4415	3.9257	5.6808	4.9565	5.3095	2.4309
H7	2.1330	1.1037	2.2081	2.8081	3.3492	2.6274		1.8001	2.5557	3.1069	3.8265	2.6120	3.1540	4.1054
H8	2.1483	1.1052	2.1972	2.8329	2.6275	3.2128	1.8001		3.1023	2.5136	3.8396	3.2055	2.6374	3.5510
H9	2.7783	2.1940	1.1072	2.1963	3.3902	3.4415	2.5557	3.1023		1.7864	2.5420	2.5490	3.1166	4.1006
H10	2.8135	2.1911	1.1044	2.2023	2.7275	3.9257	3.1069	2.5136	1.7864		2.5477	3.1200	2.5593	3.5953
H11	4.7640	3.5440	2.2070	1.1046	5.1430	5.6808	3.8265	3.8396	2.5420	2.5477		1.7898	1.7904	6.0392
H12	4.2375	2.8339	2.2079	1.1055	5.0496	4.9565	2.6120	3.2055	2.5490	3.1200	1.7898		1.7914	5.9491
H13	4.2649	2.8326	2.2075	1.1056	4.6351	5.3095	3.1540	2.6374	3.1166	2.5593	1.7904	1.7914		5.6180
H14	1.9975	3.2983	3.9212	5.4020	0.9899	2.4309	4.1054	3.5510	4.1006	3.5953	6.0392	5.9491	5.6180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.212	C1	C2	H7	107.398
C1	C2	H8	108.478	C1	O5	H14	110.631
C2	C1	O5	110.885	C2	C1	O6	127.604
C2	C3	C4	111.122	C2	C3	H9	108.934
C2	C3	H10	108.863	C3	C2	H7	110.222
C3	C2	H8	109.296	C3	C4	H11	110.721
C3	C4	H12	110.736	C3	C4	H13	110.703
C4	C3	H9	109.736	C4	C3	H10	110.361
O5	C1	O6	121.505	H7	C2	H8	109.167
H9	C3	H10	107.747	H11	C4	H12	108.160
H11	C4	H13	108.201	H12	C4	H13	108.221

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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