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	hartrees
Energy at 0K	-307.386782
Energy at 298.15K	-307.395993
HF Energy	-307.386782
Nuclear repulsion energy	236.875182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3587	40.81
2	A	3063	3044	27.03
3	A	3054	3035	27.81
4	A	3046	3027	22.71
5	A	3017	2999	0.58
6	A	2999	2980	20.43
7	A	2979	2961	11.76
8	A	2967	2949	25.03
9	A	1746	1736	299.72
10	A	1433	1425	8.22
11	A	1422	1414	8.61
12	A	1419	1410	1.24
13	A	1408	1400	7.54
14	A	1341	1333	3.10
15	A	1324	1316	59.57
16	A	1305	1297	7.21
17	A	1266	1258	1.69
18	A	1227	1219	1.26
19	A	1206	1199	27.87
20	A	1149	1142	135.79
21	A	1072	1065	9.44
22	A	1038	1032	5.16
23	A	1030	1023	87.79
24	A	897	892	4.80
25	A	859	854	0.78
26	A	845	840	9.87
27	A	725	721	6.97
28	A	723	719	29.77
29	A	618	615	64.63
30	A	562	559	41.09
31	A	412	410	3.32
32	A	321	319	0.95
33	A	236	234	0.01
34	A	179	178	0.17
35	A	89	88	0.41
36	A	26	25	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.121	0.121
C2	-0.243	-0.020	0.648
C3	-1.269	-0.013	-0.507
C4	-2.711	0.037	0.006
O5	1.729	1.115	-0.085
O6	1.762	-1.157	-0.142
H7	-0.418	-0.897	1.296
H8	-0.351	0.901	1.252
H9	-1.117	-0.920	-1.123
H10	-1.070	0.857	-1.162
H11	-3.429	0.038	-0.835
H12	-2.940	-0.838	0.644
H13	-2.893	0.949	0.606
H14	2.616	0.940	-0.466

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5105	2.5193	3.8846	1.3726	1.2224	2.1220	2.1520	2.7217	2.7596	4.6990	4.2028	4.2280	1.8885
C2	1.5105		1.5446	2.5508	2.3907	2.4371	1.1051	1.1057	2.1703	2.1750	3.5150	2.8177	2.8216	3.2156
C3	2.5193	1.5446		1.5311	3.2308	3.2602	2.1810	2.1839	1.1071	1.1074	2.1859	2.1896	2.1910	4.0007
C4	3.8846	2.5508	1.5311		4.5699	4.6322	2.7923	2.8051	2.1753	2.1744	1.1056	1.1069	1.1069	5.4239
O5	1.3726	2.3907	3.2308	4.5699		2.2726	3.2511	2.4819	3.6491	3.0105	5.3228	5.1128	4.6763	0.9812
O6	1.2224	2.4371	3.2602	4.6322	2.2726		2.6251	3.2620	3.0504	3.6219	5.3722	4.7776	5.1638	2.2871
H7	2.1220	1.1051	2.1810	2.7923	3.2511	2.6251		1.7999	2.5182	3.0901	3.8060	2.6051	3.1641	3.9612
H8	2.1520	1.1057	2.1839	2.8051	2.4819	3.2620	1.7999		3.0887	2.5194	3.8178	3.1769	2.6232	3.4288
H9	2.7217	2.1703	1.1071	2.1753	3.6491	3.0504	2.5182	3.0887		1.7780	2.5200	2.5398	3.1045	4.2222
H10	2.7596	2.1750	1.1074	2.1744	3.0105	3.6219	3.0901	2.5194	1.7780		2.5186	3.1029	2.5411	3.7527
H11	4.6990	3.5150	2.1859	1.1056	5.3228	5.3722	3.8060	3.8178	2.5200	2.5186		1.7871	1.7871	6.1238
H12	4.2028	2.8177	2.1896	1.1069	5.1128	4.7776	2.6051	3.1769	2.5398	3.1029	1.7871		1.7880	5.9380
H13	4.2280	2.8216	2.1910	1.1069	4.6763	5.1638	3.1641	2.6232	3.1045	2.5411	1.7871	1.7880		5.6125
H14	1.8885	3.2156	4.0007	5.4239	0.9812	2.2871	3.9612	3.4288	4.2222	3.7527	6.1238	5.9380	5.6125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.095	C1	C2	H7	107.428
C1	C2	H8	109.718	C1	O5	H14	105.492
C2	C1	O5	111.944	C2	C1	O6	125.862
C2	C3	C4	112.056	C2	C3	H9	108.739
C2	C3	H10	109.087	C3	C2	H7	109.680
C3	C2	H8	109.867	C3	C4	H11	110.965
C3	C4	H12	111.182	C3	C4	H13	111.294
C4	C3	H9	110.039	C4	C3	H10	109.955
O5	C1	O6	122.159	H7	C2	H8	108.999
H9	C3	H10	106.814	H11	C4	H12	107.750
H11	C4	H13	107.747	H12	C4	H13	107.737

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.942
2	C	0.612
3	C	0.672
4	C	0.572
5	O	-0.458
6	O	-0.595
7	H	-0.300
8	H	-0.339
9	H	-0.343
10	H	-0.350
11	H	-0.216
12	H	-0.175
13	H	-0.178
14	H	0.156

	x	y	z	Total
	-1.166	1.415	0.094	1.836
CHELPG
AIM
ESP

	x	y	z
x	11.206	-0.002	-0.379
y	-0.002	8.918	0.007
z	-0.379	0.007	7.833

<r²>	211.370
(<r²>)^1/2	14.539

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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