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	hartrees
Energy at 0K	-307.621655
Energy at 298.15K	-307.631020
HF Energy	-307.621655
Nuclear repulsion energy	238.506309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3636	65.84
2	A	3145	3019	23.04
3	A	3131	3006	29.47
4	A	3125	3000	30.15
5	A	3099	2976	0.29
6	A	3070	2947	22.01
7	A	3055	2933	9.50
8	A	3046	2924	27.75
9	A	1834	1761	369.79
10	A	1508	1448	9.26
11	A	1500	1440	10.51
12	A	1496	1437	1.67
13	A	1477	1418	8.23
14	A	1417	1361	4.91
15	A	1386	1331	35.50
16	A	1371	1316	59.65
17	A	1325	1272	3.51
18	A	1292	1240	3.85
19	A	1255	1205	13.72
20	A	1205	1157	142.31
21	A	1116	1072	7.74
22	A	1084	1040	81.85
23	A	1059	1016	6.11
24	A	928	891	1.81
25	A	895	859	1.84
26	A	878	843	9.28
27	A	757	727	12.48
28	A	729	700	37.24
29	A	625	600	81.30
30	A	578	555	49.71
31	A	429	412	3.47
32	A	331	318	1.16
33	A	247	237	0.03
34	A	186	178	0.06
35	A	96	92	0.31
36	A	32	30	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.143	0.082
C2	-0.237	-0.353	0.538
C3	-1.269	0.211	-0.452
C4	-2.702	-0.034	0.014
O5	1.534	1.166	0.098
O6	1.950	-1.009	-0.277
H7	-0.377	-1.429	0.670
H8	-0.364	0.134	1.512
H9	-1.115	-0.254	-1.434
H10	-1.095	1.285	-0.581
H11	-3.423	0.370	-0.704
H12	-2.908	-1.104	0.126
H13	-2.893	0.445	0.981
H14	2.449	1.212	-0.223

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5058	2.5341	3.8869	1.3547	1.2120	2.1056	2.1249	2.7553	2.7684	4.7000	4.2027	4.2146	1.8794
C2	1.5058		1.5373	2.5403	2.3742	2.4247	1.0931	1.0969	2.1610	2.1608	3.4949	2.8055	2.8082	3.2004
C3	2.5341	1.5373		1.5266	3.0125	3.4473	2.1776	2.1648	1.0971	1.0956	2.1740	2.1794	2.1785	3.8575
C4	3.8869	2.5403	1.5266		4.4039	4.7625	2.7893	2.7825	2.1594	2.1623	1.0947	1.0958	1.0960	5.3050
O5	1.3547	2.3742	3.0125	4.4039		2.2457	3.2730	2.5821	3.3742	2.7183	5.0843	4.9891	4.5715	0.9704
O6	1.2120	2.4247	3.4473	4.7625	2.2457		2.5478	3.1409	3.3626	3.8245	5.5635	4.8762	5.2109	2.2773
H7	2.1056	1.0931	2.1776	2.7893	3.2730	2.5478		1.7757	2.5199	3.0727	3.7943	2.6090	3.1520	3.9699
H8	2.1249	1.0969	2.1648	2.7825	2.5821	3.1409	1.7757		3.0656	2.4982	3.7852	3.1514	2.6028	3.4764
H9	2.7553	2.1610	1.0971	2.1594	3.3742	3.3626	2.5199	3.0656		1.7596	2.4989	2.5239	3.0791	4.0401
H10	2.7684	2.1608	1.0956	2.1623	2.7183	3.8245	3.0727	2.4982	1.7596		2.5040	3.0814	2.5254	3.5627
H11	4.7000	3.4949	2.1740	1.0947	5.0843	5.5635	3.7943	3.7852	2.4989	2.5040		1.7683	1.7687	5.9512
H12	4.2027	2.8055	2.1794	1.0958	4.9891	4.8762	2.6090	3.1514	2.5239	3.0814	1.7683		1.7698	5.8471
H13	4.2146	2.8082	2.1785	1.0960	4.5715	5.2109	3.1520	2.6028	3.0791	2.5254	1.7687	1.7698		5.5292
H14	1.8794	3.2004	3.8575	5.3050	0.9704	2.2773	3.9699	3.4764	4.0401	3.5627	5.9512	5.8471	5.5292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.754	C1	C2	H7	107.162
C1	C2	H8	108.428	C1	O5	H14	106.688
C2	C1	O5	112.081	C2	C1	O6	125.946
C2	C3	C4	112.014	C2	C3	H9	109.083
C2	C3	H10	109.156	C3	C2	H7	110.624
C3	C2	H8	109.389	C3	C4	H11	110.990
C3	C4	H12	111.361	C3	C4	H13	111.271
C4	C3	H9	109.692	C4	C3	H10	110.010
O5	C1	O6	121.970	H7	C2	H8	108.357
H9	C3	H10	106.739	H11	C4	H12	107.662
H11	C4	H13	107.681	H12	C4	H13	107.698

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

using model chemistry: B3PW91/6-31+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	0.288
2	C	-0.325
3	C	-0.104
4	C	-0.598
5	O	-0.420
6	O	-0.438
7	H	0.190
8	H	0.187
9	H	0.172
10	H	0.182
11	H	0.169
12	H	0.165
13	H	0.164
14	H	0.369

	x	y	z	Total
	-1.369	1.396	0.327	1.982
CHELPG
AIM
ESP

	x	y	z
x	9.606	-0.173	-0.348
y	-0.173	7.941	0.087
z	-0.348	0.087	6.747

<r²>	209.464
(<r²>)^1/2	14.473

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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