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	hartrees
Energy at 0K	-307.367143
Energy at 298.15K	-307.376313
HF Energy	-307.367143
Nuclear repulsion energy	236.435295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3590	40.49
2	A	3057	3023	30.55
3	A	3051	3016	51.16
4	A	3029	2994	0.01
5	A	3006	2972	1.91
6	A	2994	2960	21.99
7	A	2973	2939	8.87
8	A	2971	2937	27.87
9	A	1761	1741	277.25
10	A	1462	1445	8.25
11	A	1457	1440	10.08
12	A	1446	1430	3.36
13	A	1409	1393	16.46
14	A	1370	1355	12.18
15	A	1368	1352	47.72
16	A	1306	1291	28.95
17	A	1281	1267	0.03
18	A	1236	1222	1.17
19	A	1208	1194	0.06
20	A	1125	1112	145.29
21	A	1083	1070	1.12
22	A	1078	1066	112.25
23	A	1033	1021	18.02
24	A	914	903	8.94
25	A	856	846	1.01
26	A	843	833	9.78
27	A	728	720	15.36
28	A	645	638	82.71
29	A	608	601	23.16
30	A	507	501	23.75
31	A	436	431	15.19
32	A	335	331	2.79
33	A	241	238	0.10
34	A	171	169	2.05
35	A	95	94	0.21
36	A	34	33	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.157	-0.075	0.000
C2	-0.219	0.556	-0.000
C3	-1.364	-0.462	-0.000
C4	-2.741	0.214	0.000
O5	2.143	0.877	-0.000
O6	1.407	-1.272	0.000
H7	-0.280	1.226	0.878
H8	-0.279	1.226	-0.878
H9	-1.262	-1.120	0.880
H10	-1.262	-1.119	-0.881
H11	-3.550	-0.534	-0.000
H12	-2.877	0.852	0.891
H13	-2.877	0.853	-0.890
H14	2.991	0.383	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5140	2.5508	3.9085	1.3705	1.2233	2.1279	2.1278	2.7782	2.7787	4.7296	4.2343	4.2343	1.8907
C2	1.5140		1.5317	2.5445	2.3843	2.4469	1.1065	1.1066	2.1610	2.1610	3.5047	2.8191	2.8187	3.2155
C3	2.5508	1.5317		1.5333	3.7542	2.8875	2.1903	2.1903	1.1039	1.1039	2.1871	2.1929	2.1929	4.4369
C4	3.9085	2.5445	1.5333		4.9288	4.4061	2.8023	2.8029	2.1771	2.1771	1.1022	1.1041	1.1042	5.7347
O5	1.3705	2.3843	3.7542	4.9288		2.2718	2.6007	2.6003	4.0445	4.0447	5.8657	5.0992	5.0989	0.9816
O6	1.2233	2.4469	2.8875	4.4061	2.2718		3.1399	3.1399	2.8143	2.8153	5.0119	4.8644	4.8648	2.2913
H7	2.1279	1.1065	2.1903	2.8023	2.6007	3.1399		1.7564	2.5439	3.0923	3.8168	2.6247	3.1642	3.4903
H8	2.1278	1.1066	2.1903	2.8029	2.6003	3.1399	1.7564		3.0923	2.5434	3.8170	3.1658	2.6249	3.4901
H9	2.7782	2.1610	1.1039	2.1771	4.0445	2.8143	2.5439	3.0923		1.7605	2.5206	2.5491	3.1038	4.5962
H10	2.7787	2.1610	1.1039	2.1771	4.0447	2.8153	3.0923	2.5434	1.7605		2.5202	3.1038	2.5494	4.5966
H11	4.7296	3.5047	2.1871	1.1022	5.8657	5.0119	3.8168	3.8170	2.5206	2.5202		1.7800	1.7800	6.6056
H12	4.2343	2.8191	2.1929	1.1041	5.0992	4.8644	2.6247	3.1658	2.5491	3.1038	1.7800		1.7808	5.9547
H13	4.2343	2.8187	2.1929	1.1042	5.0989	4.8648	3.1642	2.6249	3.1038	2.5494	1.7800	1.7808		5.9545
H14	1.8907	3.2155	4.4369	5.7347	0.9816	2.2913	3.4903	3.4901	4.5962	4.5966	6.6056	5.9547	5.9545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.759	C1	C2	H7	107.569
C1	C2	H8	107.560	C1	O5	H14	105.801
C2	C1	O5	111.400	C2	C1	O6	126.411
C2	C3	C4	112.237	C2	C3	H9	109.083
C2	C3	H10	109.083	C3	C2	H7	111.218
C3	C2	H8	111.219	C3	C4	H11	111.110
C3	C4	H12	111.460	C3	C4	H13	111.459
C4	C3	H9	110.225	C4	C3	H10	110.224
O5	C1	O6	122.189	H7	C2	H8	105.052
H9	C3	H10	105.773	H11	C4	H12	107.559
H11	C4	H13	107.556	H12	C4	H13	107.493

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.426
2	C	-0.390
3	C	-0.173
4	C	-0.671
5	O	-0.402
6	O	-0.425
7	H	0.198
8	H	0.198
9	H	0.184
10	H	0.184
11	H	0.174
12	H	0.169
13	H	0.169
14	H	0.360

	x	y	z	Total
	-0.494	1.447	-0.000	1.529
CHELPG
AIM
ESP

	x	y	z
x	10.253	-0.020	0.000
y	-0.020	8.772	0.000
z	0.000	0.000	6.635

<r²>	216.618
(<r²>)^1/2	14.718

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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