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	hartrees
Energy at 0K	-307.356955
Energy at 298.15K	-307.366203
HF Energy	-307.356955
Nuclear repulsion energy	237.040214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3552	36.33
2	A	3055	3038	35.17
3	A	3053	3036	26.96
4	A	3043	3026	12.94
5	A	3016	2999	0.40
6	A	2977	2959	32.10
7	A	2966	2949	22.54
8	A	2965	2947	2.83
9	A	1784	1774	273.39
10	A	1432	1424	4.84
11	A	1420	1412	7.10
12	A	1417	1409	1.07
13	A	1392	1384	5.14
14	A	1349	1341	3.32
15	A	1333	1325	44.58
16	A	1322	1314	9.99
17	A	1273	1266	2.70
18	A	1232	1225	2.79
19	A	1205	1198	19.40
20	A	1160	1153	131.10
21	A	1083	1077	8.13
22	A	1051	1045	23.21
23	A	1034	1028	42.51
24	A	907	901	1.99
25	A	857	852	2.26
26	A	841	836	8.95
27	A	737	733	14.12
28	A	695	691	46.52
29	A	607	604	54.33
30	A	552	549	33.55
31	A	421	418	2.88
32	A	326	324	0.83
33	A	248	247	0.02
34	A	184	183	0.00
35	A	96	96	0.15
36	A	32	32	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.202	-0.148	0.053
C2	-0.230	-0.506	0.391
C3	-1.288	0.316	-0.365
C4	-2.715	-0.082	0.017
O5	1.422	1.200	0.146
O6	2.085	-0.931	-0.260
H7	-0.344	-1.591	0.198
H8	-0.360	-0.352	1.486
H9	-1.139	0.182	-1.458
H10	-1.120	1.393	-0.159
H11	-3.463	0.516	-0.541
H12	-2.911	-1.152	-0.202
H13	-2.902	0.074	1.100
H14	2.373	1.306	-0.089

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5150	2.5674	3.9185	1.3691	1.2200	2.1196	2.1303	2.8062	2.7953	4.7501	4.2418	4.2417	1.8720
C2	1.5150		1.5381	2.5488	2.3876	2.4419	1.1074	1.1132	2.1727	2.1683	3.5168	2.8205	2.8244	3.2078
C3	2.5674	1.5381		1.5299	2.8961	3.5970	2.2002	2.1751	1.1117	1.1096	2.1917	2.1944	2.1929	3.8023
C4	3.9185	2.5488	1.5299		4.3333	4.8823	2.8165	2.7888	2.1748	2.1797	1.1083	1.1101	1.1104	5.2749
O5	1.3691	2.3876	2.8961	4.3333		2.2680	3.3028	2.7164	3.1892	2.5675	4.9807	4.9425	4.5687	0.9851
O6	1.2200	2.4419	3.5970	4.8823	2.2680		2.5580	3.0598	3.6147	3.9596	5.7404	5.0007	5.2655	2.2616
H7	2.1196	1.1074	2.2002	2.8165	3.3028	2.5580		1.7874	2.5527	3.1034	3.8359	2.6345	3.1825	3.9816
H8	2.1303	1.1132	2.1751	2.7888	2.7164	3.0598	1.7874		3.0919	2.5153	3.8068	3.1615	2.6056	3.5635
H9	2.8062	2.1727	1.1117	2.1748	3.1892	3.6147	2.5527	3.0919		1.7762	2.5207	2.5491	3.1088	3.9333
H10	2.7953	2.1683	1.1096	2.1797	2.5675	3.9596	3.1034	2.5153	1.7762		2.5311	3.1126	2.5495	3.4944
H11	4.7501	3.5168	2.1917	1.1083	4.9807	5.7404	3.8359	3.8068	2.5207	2.5311		1.7900	1.7903	5.9066
H12	4.2418	2.8205	2.1944	1.1101	4.9425	5.0007	2.6345	3.1615	2.5491	3.1126	1.7900		1.7888	5.8286
H13	4.2417	2.8244	2.1929	1.1104	4.5687	5.2655	3.1825	2.6056	3.1088	2.5495	1.7903	1.7888		5.5455
H14	1.8720	3.2078	3.8023	5.2749	0.9851	2.2616	3.9816	3.5635	3.9333	3.4944	5.9066	5.8286	5.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.472	C1	C2	H7	106.828
C1	C2	H8	107.311	C1	O5	H14	104.148
C2	C1	O5	111.655	C2	C1	O6	126.125
C2	C3	C4	112.352	C2	C3	H9	109.093
C2	C3	H10	108.876	C3	C2	H7	111.508
C3	C2	H8	109.193	C3	C4	H11	111.343
C3	C4	H12	111.451	C3	C4	H13	111.318
C4	C3	H9	109.814	C4	C3	H10	110.320
O5	C1	O6	122.218	H7	C2	H8	107.203
H9	C3	H10	106.189	H11	C4	H12	107.583
H11	C4	H13	107.596	H12	C4	H13	107.340

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

using model chemistry: PBEPBEultrafine/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	0.095
2	C	-0.005
3	C	-0.082
4	C	-0.052
5	O	-0.149
6	O	-0.216
7	H	0.039
8	H	0.054
9	H	0.032
10	H	0.039
11	H	0.031
12	H	0.035
13	H	0.033
14	H	0.145

	x	y	z	Total
	-1.093	1.205	0.303	1.654
CHELPG
AIM
ESP

	x	y	z
x	9.456	0.048	-0.301
y	0.048	7.565	0.017
z	-0.301	0.017	6.159

<r²>	211.610
(<r²>)^1/2	14.547

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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