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	hartrees
Energy at 0K	-306.232777
Energy at 298.15K	-306.242067
HF Energy	-306.232777
Nuclear repulsion energy	240.838205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3581	60.69
2	A	3053	3020	16.89
3	A	3040	3007	26.47
4	A	3029	2996	1.73
5	A	3006	2973	0.09
6	A	2974	2942	21.09
7	A	2962	2930	15.19
8	A	2950	2917	1.88
9	A	1811	1791	311.08
10	A	1433	1418	11.62
11	A	1421	1406	11.45
12	A	1416	1400	3.53
13	A	1381	1366	2.63
14	A	1355	1340	85.99
15	A	1347	1333	2.43
16	A	1328	1313	10.49
17	A	1268	1255	1.64
18	A	1232	1218	3.03
19	A	1199	1186	8.26
20	A	1159	1146	137.05
21	A	1103	1091	20.89
22	A	1070	1058	5.36
23	A	1055	1043	38.29
24	A	924	914	2.13
25	A	863	853	8.89
26	A	847	838	2.58
27	A	732	724	34.03
28	A	691	684	46.53
29	A	606	599	54.93
30	A	546	540	30.89
31	A	438	434	5.09
32	A	333	330	1.06
33	A	246	243	0.00
34	A	182	180	0.04
35	A	99	98	0.17
36	A	32	32	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.145	0.031
C2	-0.224	-0.568	0.247
C3	-1.276	0.386	-0.265
C4	-2.666	-0.116	0.022
O5	1.340	1.187	0.129
O6	2.113	-0.881	-0.190
H7	-0.330	-1.570	-0.196
H8	-0.351	-0.703	1.337
H9	-1.139	0.531	-1.349
H10	-1.117	1.375	0.192
H11	-3.435	0.570	-0.358
H12	-2.838	-1.099	-0.442
H13	-2.829	-0.233	1.104
H14	2.298	1.344	-0.008

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4872	2.5344	3.8504	1.3442	1.2056	2.0920	2.0918	2.7856	2.7625	4.6907	4.1618	4.1558	1.8595
C2	1.4872		1.5087	2.4927	2.3538	2.3988	1.1000	1.1060	2.1421	2.1384	3.4593	2.7548	2.7624	3.1756
C3	2.5344	1.5087		1.5051	2.7637	3.6190	2.1732	2.1463	1.1023	1.1006	2.1689	2.1631	2.1608	3.7090
C4	3.8504	2.4927	1.5051		4.2133	4.8444	2.7593	2.7266	2.1508	2.1563	1.0984	1.1008	1.1010	5.1740
O5	1.3442	2.3538	2.7637	4.2133		2.2310	3.2393	2.8085	2.9598	2.4646	4.8390	4.7969	4.5108	0.9807
O6	1.2056	2.3988	3.6190	4.8444	2.2310		2.5386	2.9042	3.7303	3.9583	5.7372	4.9629	5.1500	2.2405
H7	2.0920	1.1000	2.1732	2.7593	3.2393	2.5386		1.7609	2.5289	3.0720	3.7739	2.5637	3.1176	3.9285
H8	2.0918	1.1060	2.1463	2.7266	2.8085	2.9042	1.7609		3.0590	2.4930	3.7426	3.0840	2.5334	3.6076
H9	2.7856	2.1421	1.1023	2.1508	2.9598	3.7303	2.5289	3.0590		1.7567	2.5005	2.5233	3.0750	3.7782
H10	2.7625	2.1384	1.1006	2.1563	2.4646	3.9583	3.0720	2.4930	1.7567		2.5147	3.0799	2.5198	3.4208
H11	4.6907	3.4593	2.1689	1.0984	4.8390	5.7372	3.7739	3.7426	2.5005	2.5147		1.7745	1.7749	5.7956
H12	4.1618	2.7548	2.1631	1.1008	4.7969	4.9629	2.5637	3.0840	2.5233	3.0799	1.7745		1.7720	5.7046
H13	4.1558	2.7624	2.1608	1.1010	4.5108	5.1500	3.1176	2.5334	3.0750	2.5198	1.7749	1.7720		5.4783
H14	1.8595	3.1756	3.7090	5.1740	0.9807	2.2405	3.9285	3.6076	3.7782	3.4208	5.7956	5.7046	5.4783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.546	C1	C2	H7	106.966
C1	C2	H8	106.612	C1	O5	H14	105.152
C2	C1	O5	112.368	C2	C1	O6	125.633
C2	C3	C4	111.606	C2	C3	H9	109.264
C2	C3	H10	109.074	C3	C2	H7	111.870
C3	C2	H8	109.379	C3	C4	H11	111.885
C3	C4	H12	111.271	C3	C4	H13	111.078
C4	C3	H9	110.200	C4	C3	H10	110.739
O5	C1	O6	121.991	H7	C2	H8	105.915
H9	C3	H10	105.779	H11	C4	H12	107.588
H11	C4	H13	107.609	H12	C4	H13	107.188

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

using model chemistry: LSDA/cc-pVTZ

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	0.188
2	C	-0.222
3	C	-0.226
4	C	-0.353
5	O	-0.205
6	O	-0.263
7	H	0.132
8	H	0.137
9	H	0.126
10	H	0.128
11	H	0.123
12	H	0.113
13	H	0.111
14	H	0.210

	x	y	z	Total
	-1.358	1.264	0.320	1.883
CHELPG
AIM
ESP

	x	y	z
x	10.206	0.029	-0.224
y	0.029	8.294	-0.023
z	-0.224	-0.023	6.771

<r²>	206.099
(<r²>)^1/2	14.356

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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