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	hartrees
Energy at 0K	-306.884380
Energy at 298.15K	-306.893841
HF Energy	-305.905343
Nuclear repulsion energy	238.010306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3597	61.78
2	A	3154	2988	33.39
3	A	3144	2978	29.29
4	A	3137	2972	25.26
5	A	3114	2950	0.47
6	A	3079	2917	19.91
7	A	3065	2904	10.74
8	A	3056	2895	28.97
9	A	1886	1787	290.39
10	A	1508	1429	4.81
11	A	1497	1418	6.74
12	A	1494	1416	0.91
13	A	1478	1400	10.03
14	A	1431	1356	34.05
15	A	1420	1345	24.99
16	A	1394	1321	11.09
17	A	1330	1260	1.60
18	A	1298	1229	0.95
19	A	1275	1208	69.22
20	A	1236	1171	110.90
21	A	1132	1073	3.43
22	A	1102	1044	46.22
23	A	1079	1022	12.38
24	A	942	892	2.14
25	A	899	852	1.42
26	A	883	837	7.26
27	A	760	720	12.02
28	A	729	691	37.42
29	A	625	592	72.33
30	A	581	550	49.02
31	A	434	411	2.21
32	A	336	318	1.22
33	A	254	241	0.02
34	A	191	181	0.03
35	A	96	91	0.19
36	A	43	41	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.148	0.070
C2	-0.234	-0.428	0.494
C3	-1.267	0.263	-0.416
C4	-2.706	-0.056	0.006
O5	1.476	1.180	0.128
O6	2.005	-0.970	-0.288
H7	-0.370	-1.522	0.485
H8	-0.360	-0.070	1.533
H9	-1.103	-0.063	-1.461
H10	-1.096	1.354	-0.391
H11	-3.435	0.444	-0.656
H12	-2.900	-1.144	-0.035
H13	-2.898	0.282	1.042
H14	2.397	1.257	-0.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5153	2.5416	3.9016	1.3587	1.2092	2.1227	2.1353	2.7622	2.7767	4.7227	4.2146	4.2278	1.8654
C2	1.5153		1.5400	2.5472	2.3758	2.4321	1.1026	1.1066	2.1706	2.1686	3.5113	2.8106	2.8116	3.1945
C3	2.5416	1.5400		1.5335	2.9430	3.4984	2.1917	2.1752	1.1075	1.1051	2.1889	2.1890	2.1877	3.8044
C4	3.9016	2.5472	1.5335		4.3629	4.8077	2.7998	2.7993	2.1735	2.1774	1.1044	1.1058	1.1060	5.2726
O5	1.3587	2.3758	2.9430	4.3629		2.2529	3.2920	2.6284	3.2750	2.6295	5.0275	4.9577	4.5581	0.9717
O6	1.2092	2.4321	3.4984	4.8077	2.2529		2.5572	3.1172	3.4436	3.8761	5.6325	4.9143	5.2322	2.2642
H7	2.1227	1.1026	2.1917	2.7998	3.2920	2.5572		1.7909	2.5409	3.0936	3.8165	2.6108	3.1563	3.9763
H8	2.1353	1.1066	2.1752	2.7993	2.6284	3.1172	1.7909		3.0854	2.5048	3.8094	3.1721	2.6095	3.5028
H9	2.7622	2.1706	1.1075	2.1735	3.2750	3.4436	2.5409	3.0854		1.7759	2.5188	2.5364	3.0995	3.9572
H10	2.7767	2.1686	1.1051	2.1774	2.6295	3.8761	3.0936	2.5048	1.7759		2.5241	3.1023	2.5400	3.5011
H11	4.7227	3.5113	2.1889	1.1044	5.0275	5.6325	3.8165	3.8094	2.5188	2.5241		1.7873	1.7873	5.9085
H12	4.2146	2.8106	2.1890	1.1058	4.9577	4.9143	2.6108	3.1721	2.5364	3.1023	1.7873		1.7869	5.8176
H13	4.2278	2.8116	2.1877	1.1060	4.5581	5.2322	3.1563	2.6095	3.0995	2.5400	1.7873	1.7869		5.5195
H14	1.8654	3.1945	3.8044	5.2726	0.9717	2.2642	3.9763	3.5028	3.9572	3.5011	5.9085	5.8176	5.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.579	C1	C2	H7	107.310
C1	C2	H8	108.049	C1	O5	H14	105.132
C2	C1	O5	111.399	C2	C1	O6	126.060
C2	C3	C4	111.945	C2	C3	H9	109.050
C2	C3	H10	109.039	C3	C2	H7	110.984
C3	C2	H8	109.459	C3	C4	H11	111.115
C3	C4	H12	111.035	C3	C4	H13	110.920
C4	C3	H9	109.723	C4	C3	H10	110.169
O5	C1	O6	122.539	H7	C2	H8	108.320
H9	C3	H10	106.772	H11	C4	H12	107.928
H11	C4	H13	107.914	H12	C4	H13	107.784

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

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

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