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	hartrees
Energy at 0K	-307.464757
Energy at 298.15K	-307.474157
HF Energy	-307.136848
Nuclear repulsion energy	238.057789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3605	65.73
2	A	3150	3030	24.25
3	A	3134	3014	31.27
4	A	3128	3008	29.77
5	A	3102	2984	0.43
6	A	3085	2967	18.20
7	A	3063	2946	12.16
8	A	3050	2934	25.84
9	A	1788	1720	311.32
10	A	1499	1441	7.21
11	A	1487	1431	7.79
12	A	1483	1427	1.16
13	A	1473	1417	7.23
14	A	1404	1350	3.54
15	A	1382	1330	41.30
16	A	1362	1310	26.25
17	A	1319	1269	2.81
18	A	1285	1235	0.13
19	A	1257	1209	24.33
20	A	1202	1156	139.69
21	A	1114	1072	6.96
22	A	1077	1036	94.91
23	A	1062	1021	8.66
24	A	923	887	3.72
25	A	892	858	0.74
26	A	875	841	12.36
27	A	753	724	4.12
28	A	741	713	30.98
29	A	626	602	74.02
30	A	581	559	46.57
31	A	428	411	3.06
32	A	331	318	1.15
33	A	244	235	0.02
34	A	186	179	0.16
35	A	91	88	0.40
36	A	39	37	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.131	0.113
C2	-0.242	-0.137	0.641
C3	-1.257	0.060	-0.502
C4	-2.699	0.018	0.005
O5	1.657	1.137	-0.020
O6	1.816	-1.109	-0.205
H7	-0.408	-1.106	1.127
H8	-0.358	0.664	1.382
H9	-1.101	-0.726	-1.255
H10	-1.061	1.022	-0.995
H11	-3.410	0.155	-0.820
H12	-2.921	-0.947	0.484
H13	-2.882	0.811	0.744
H14	2.544	1.049	-0.404

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5067	2.5099	3.8725	1.3645	1.2155	2.1136	2.1384	2.7165	2.7441	4.6817	4.1870	4.2064	1.8843
C2	1.5067		1.5407	2.5423	2.3805	2.4281	1.0965	1.0980	2.1625	2.1658	3.5003	2.8025	2.8067	3.2038
C3	2.5099	1.5407		1.5295	3.1434	3.3008	2.1757	2.1736	1.0994	1.0990	2.1783	2.1805	2.1810	3.9291
C4	3.8725	2.5423	1.5295		4.4975	4.6581	2.7872	2.7922	2.1668	2.1668	1.0979	1.0991	1.0992	5.3598
O5	1.3645	2.3805	3.1434	4.4975		2.2592	3.2573	2.4999	3.5497	2.8894	5.2223	5.0547	4.6139	0.9711
O6	1.2155	2.4281	3.3008	4.6581	2.2592		2.5926	3.2231	3.1233	3.6661	5.4112	4.7893	5.1629	2.2864
H7	2.1136	1.0965	2.1757	2.7872	3.2573	2.5926		1.7887	2.5095	3.0756	3.7936	2.5985	3.1530	3.9631
H8	2.1384	1.0980	2.1736	2.7922	2.4999	3.2231	1.7887		3.0724	2.5054	3.7981	3.1576	2.6079	3.4296
H9	2.7165	2.1625	1.0994	2.1668	3.5497	3.1233	2.5095	3.0724		1.7680	2.5091	2.5267	3.0868	4.1431
H10	2.7441	2.1658	1.0990	2.1668	2.8894	3.6661	3.0756	2.5054	1.7680		2.5100	3.0863	2.5268	3.6536
H11	4.6817	3.5003	2.1783	1.0979	5.2223	5.4112	3.7936	3.7981	2.5091	2.5100		1.7759	1.7760	6.0353
H12	4.1870	2.8025	2.1805	1.0991	5.0547	4.7893	2.5985	3.1576	2.5267	3.0863	1.7759		1.7773	5.8857
H13	4.2064	2.8067	2.1810	1.0992	4.6139	5.1629	3.1530	2.6079	3.0868	2.5268	1.7760	1.7773		5.5514
H14	1.8843	3.2038	3.9291	5.3598	0.9711	2.2864	3.9631	3.4296	4.1431	3.6536	6.0353	5.8857	5.5514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.895	C1	C2	H7	107.521
C1	C2	H8	109.367	C1	O5	H14	106.340
C2	C1	O5	111.916	C2	C1	O6	125.908
C2	C3	C4	111.797	C2	C3	H9	108.838
C2	C3	H10	109.117	C3	C2	H7	110.032
C3	C2	H8	109.786	C3	C4	H11	110.938
C3	C4	H12	111.043	C3	C4	H13	111.072
C4	C3	H9	109.935	C4	C3	H10	109.963
O5	C1	O6	122.141	H7	C2	H8	109.194
H9	C3	H10	107.067	H11	C4	H12	107.871
H11	C4	H13	107.872	H12	C4	H13	107.902

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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