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	hartrees
Energy at 0K	-305.597432
Energy at 298.15K	-305.606913
HF Energy	-305.390470
Nuclear repulsion energy	237.115700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3491	15.91
2	A	3172	3172	26.94
3	A	3151	3151	3.76
4	A	3142	3142	30.61
5	A	3130	3130	12.49
6	A	3097	3097	18.50
7	A	3085	3085	1.72
8	A	3072	3072	19.41
9	A	1767	1767	183.05
10	A	1592	1592	6.92
11	A	1588	1588	8.07
12	A	1580	1580	2.26
13	A	1549	1549	5.08
14	A	1482	1482	4.09
15	A	1418	1418	1.43
16	A	1400	1400	24.01
17	A	1363	1363	11.47
18	A	1350	1350	2.02
19	A	1313	1313	0.42
20	A	1204	1204	58.38
21	A	1153	1153	13.14
22	A	1082	1082	167.48
23	A	1032	1032	18.77
24	A	927	927	3.97
25	A	922	922	3.59
26	A	852	852	15.71
27	A	781	781	7.22
28	A	700	700	70.16
29	A	616	616	86.27
30	A	563	563	46.63
31	A	425	425	2.71
32	A	346	346	1.50
33	A	254	254	0.04
34	A	204	204	0.07
35	A	100	100	0.08
36	A	63	63	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.165	0.059
C2	-0.225	-0.539	0.417
C3	-1.258	0.295	-0.380
C4	-2.703	-0.078	0.009
O5	1.352	1.216	0.155
O6	2.117	-0.906	-0.272
H7	-0.346	-1.606	0.224
H8	-0.370	-0.354	1.487
H9	-1.108	0.124	-1.451
H10	-1.066	1.351	-0.182
H11	-3.423	0.520	-0.558
H12	-2.899	-1.135	-0.196
H13	-2.872	0.103	1.075
H14	2.291	1.435	-0.093

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5108	2.5333	3.8989	1.3932	1.2288	2.1160	2.1261	2.7680	2.7319	4.7079	4.2140	4.2000	1.9455
C2	1.5108		1.5480	2.5537	2.3738	2.4684	1.0911	1.0956	2.1694	2.1533	3.5065	2.8068	2.8022	3.2384
C3	2.5333	1.5480		1.5422	2.8189	3.5837	2.1933	2.1663	1.0950	1.0913	2.1835	2.1838	2.1814	3.7390
C4	3.8989	2.5537	1.5422		4.2590	4.8988	2.8178	2.7760	2.1719	2.1813	1.0935	1.0943	1.0945	5.2196
O5	1.3932	2.3738	2.8189	4.2590		2.2960	3.2944	2.6833	3.1338	2.4448	4.8772	4.8699	4.4640	0.9960
O6	1.2288	2.4684	3.5837	4.8988	2.2960		2.6081	3.0954	3.5844	3.9026	5.7271	5.0212	5.2651	2.3541
H7	2.1160	1.0911	2.1933	2.8178	3.2944	2.6081		1.7784	2.5261	3.0704	3.8208	2.6296	3.1662	4.0377
H8	2.1261	1.0956	2.1663	2.7760	2.6833	3.0954	1.7784		3.0662	2.4849	3.7767	3.1363	2.5767	3.5740
H9	2.7680	2.1694	1.0950	2.1719	3.1338	3.5844	2.5261	3.0662		1.7650	2.5124	2.5235	3.0812	3.8878
H10	2.7319	2.1533	1.0913	2.1813	2.4448	3.9026	3.0704	2.4849	1.7650		2.5268	3.0882	2.5301	3.3595
H11	4.7079	3.5065	2.1835	1.0935	4.8772	5.7271	3.8208	3.7767	2.5124	2.5268		1.7732	1.7732	5.8053
H12	4.2140	2.8068	2.1838	1.0943	4.8699	5.0212	2.6296	3.1363	2.5235	3.0882	1.7732		1.7738	5.7922
H13	4.2000	2.8022	2.1814	1.0945	4.4640	5.2651	3.1662	2.5767	3.0812	2.5301	1.7732	1.7738		5.4589
H14	1.9455	3.2384	3.7390	5.2196	0.9960	2.3541	4.0377	3.5740	3.8878	3.3595	5.8053	5.7922	5.4589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.821	C1	C2	H7	107.744
C1	C2	H8	108.266	C1	O5	H14	107.873
C2	C1	O5	109.592	C2	C1	O6	128.287
C2	C3	C4	111.455	C2	C3	H9	109.127
C2	C3	H10	108.094	C3	C2	H7	111.235
C3	C2	H8	108.850	C3	C4	H11	110.718
C3	C4	H12	110.700	C3	C4	H13	110.499
C4	C3	H9	109.725	C4	C3	H10	110.675
O5	C1	O6	122.121	H7	C2	H8	108.838
H9	C3	H10	107.667	H11	C4	H12	108.289
H11	C4	H13	108.275	H12	C4	H13	108.272

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

using model chemistry: B2PLYP/3-21G*

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	0.634
2	C	-0.460
3	C	-0.382
4	C	-0.549
5	O	-0.565
6	O	-0.477
7	H	0.222
8	H	0.229
9	H	0.197
10	H	0.219
11	H	0.192
12	H	0.188
13	H	0.187
14	H	0.364

	x	y	z	Total
	-0.947	1.071	0.262	1.453
CHELPG
AIM
ESP

	x	y	z
x	7.823	-0.046	-0.337
y	-0.046	6.538	0.113
z	-0.337	0.113	5.089

<r²>	209.765
(<r²>)^1/2	14.483

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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