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	hartrees
Energy at 0K	-307.594956
Energy at 298.15K	-307.604355
HF Energy	-307.594956
Nuclear repulsion energy	238.614507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3560	50.71
2	A	3148	3011	32.08
3	A	3136	3000	29.66
4	A	3131	2995	26.73
5	A	3104	2970	0.45
6	A	3073	2940	25.84
7	A	3060	2928	7.12
8	A	3055	2922	23.67
9	A	1866	1785	304.55
10	A	1533	1467	6.32
11	A	1525	1459	8.51
12	A	1520	1454	1.33
13	A	1498	1434	6.53
14	A	1439	1376	3.29
15	A	1404	1344	44.10
16	A	1392	1332	32.15
17	A	1339	1281	1.52
18	A	1305	1249	1.51
19	A	1273	1218	22.97
20	A	1223	1170	144.91
21	A	1127	1078	7.84
22	A	1095	1047	74.11
23	A	1065	1019	5.55
24	A	934	893	1.11
25	A	900	861	2.37
26	A	883	844	7.73
27	A	762	729	17.98
28	A	734	702	46.55
29	A	634	607	74.73
30	A	580	554	45.28
31	A	430	411	3.43
32	A	332	318	1.06
33	A	251	240	0.04
34	A	188	180	0.03
35	A	100	95	0.23
36	A	40	39	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.145	0.076
C2	-0.235	-0.395	0.511
C3	-1.268	0.236	-0.434
C4	-2.701	-0.045	0.012
O5	1.499	1.173	0.116
O6	1.981	-0.984	-0.283
H7	-0.370	-1.479	0.568
H8	-0.365	0.019	1.520
H9	-1.114	-0.156	-1.448
H10	-1.095	1.317	-0.486
H11	-3.423	0.408	-0.676
H12	-2.904	-1.122	0.048
H13	-2.892	0.363	1.012
H14	2.420	1.236	-0.193

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5078	2.5368	3.8897	1.3550	1.2097	2.1084	2.1264	2.7600	2.7676	4.7036	4.2063	4.2160	1.8711
C2	1.5078		1.5364	2.5404	2.3706	2.4264	1.0937	1.0978	2.1609	2.1594	3.4956	2.8053	2.8084	3.1946
C3	2.5368	1.5364		1.5262	2.9735	3.4744	2.1794	2.1635	1.0978	1.0960	2.1748	2.1794	2.1782	3.8297
C4	3.8897	2.5404	1.5262		4.3741	4.7843	2.7922	2.7803	2.1596	2.1632	1.0955	1.0965	1.0967	5.2829
O5	1.3550	2.3706	2.9735	4.3741		2.2462	3.2754	2.6032	3.3229	2.6670	5.0438	4.9658	4.5542	0.9739
O6	1.2097	2.4264	3.4744	4.7843	2.2462		2.5488	3.1244	3.4092	3.8468	5.5944	4.8983	5.2192	2.2653
H7	2.1084	1.0937	2.1794	2.7922	3.2754	2.5488		1.7745	2.5233	3.0738	3.7982	2.6114	3.1541	3.9669
H8	2.1264	1.0978	2.1635	2.7803	2.6032	3.1244	1.7745		3.0658	2.4973	3.7842	3.1485	2.5999	3.4894
H9	2.7600	2.1609	1.0978	2.1596	3.3229	3.4092	2.5233	3.0658		1.7593	2.4994	2.5250	3.0798	4.0004
H10	2.7676	2.1594	1.0960	2.1632	2.6670	3.8468	3.0738	2.4973	1.7593		2.5062	3.0826	2.5263	3.5284
H11	4.7036	3.4956	2.1748	1.0955	5.0438	5.5944	3.7982	3.7842	2.4994	2.5062		1.7700	1.7702	5.9214
H12	4.2063	2.8053	2.1794	1.0965	4.9658	4.8983	2.6114	3.1485	2.5250	3.0826	1.7700		1.7705	5.8282
H13	4.2160	2.8084	2.1782	1.0967	4.5542	5.2192	3.1541	2.5999	3.0798	2.5263	1.7702	1.7705		5.5170
H14	1.8711	3.1946	3.8297	5.2829	0.9739	2.2653	3.9669	3.4894	4.0004	3.5284	5.9214	5.8282	5.5170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.884	C1	C2	H7	107.214
C1	C2	H8	108.364	C1	O5	H14	105.756
C2	C1	O5	111.694	C2	C1	O6	126.126
C2	C3	C4	112.088	C2	C3	H9	109.102
C2	C3	H10	109.083	C3	C2	H7	110.800
C3	C2	H8	109.297	C3	C4	H11	111.035
C3	C4	H12	111.338	C3	C4	H13	111.236
C4	C3	H9	109.695	C4	C3	H10	110.084
O5	C1	O6	122.177	H7	C2	H8	108.137
H9	C3	H10	106.633	H11	C4	H12	107.698
H11	C4	H13	107.702	H12	C4	H13	107.657

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	C	0.569
2	C	-0.388
3	C	-0.322
4	C	-0.511
5	O	-0.573
6	O	-0.466
7	H	0.197
8	H	0.192
9	H	0.176
10	H	0.187
11	H	0.175
12	H	0.171
13	H	0.170
14	H	0.421

	x	y	z	Total
	-1.128	1.310	0.286	1.753
CHELPG
AIM
ESP

	x	y	z
x	8.456	-0.089	-0.318
y	-0.089	6.980	0.105
z	-0.318	0.105	5.777

<r²>	208.615
(<r²>)^1/2	14.444

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

using model chemistry: B3PW91/6-31G*

States and conformations

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