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	hartrees
Energy at 0K	-307.793582
Energy at 298.15K	-307.802922
HF Energy	-307.793582
Nuclear repulsion energy	238.399954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3558	24.98
2	A	3120	3005	43.88
3	A	3099	2985	45.53
4	A	3095	2981	44.79
5	A	3071	2958	0.10
6	A	3052	2940	29.88
7	A	3036	2924	11.59
8	A	3027	2916	33.22
9	A	1818	1751	321.71
10	A	1535	1479	6.80
11	A	1528	1472	8.52
12	A	1520	1464	1.45
13	A	1498	1443	5.17
14	A	1432	1379	1.90
15	A	1387	1336	13.73
16	A	1373	1323	33.75
17	A	1338	1289	4.06
18	A	1299	1251	0.84
19	A	1273	1226	21.81
20	A	1210	1166	141.91
21	A	1118	1077	6.71
22	A	1078	1038	113.10
23	A	1045	1007	5.42
24	A	917	883	1.18
25	A	892	859	2.93
26	A	868	836	11.16
27	A	754	726	23.14
28	A	734	707	42.34
29	A	636	612	73.92
30	A	575	554	45.74
31	A	418	403	2.79
32	A	323	312	1.08
33	A	243	234	0.03
34	A	182	175	0.02
35	A	95	92	0.22
36	A	33	31	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	-0.148	0.086
C2	-0.236	-0.346	0.554
C3	-1.263	0.197	-0.459
C4	-2.702	-0.029	0.010
O5	1.530	1.170	0.094
O6	1.947	-1.010	-0.280
H7	-0.380	-1.416	0.712
H8	-0.366	0.167	1.513
H9	-1.107	-0.295	-1.425
H10	-1.081	1.264	-0.613
H11	-3.417	0.359	-0.720
H12	-2.912	-1.094	0.148
H13	-2.892	0.475	0.963
H14	2.441	1.217	-0.242

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5084	2.5311	3.8889	1.3619	1.2083	2.1093	2.1296	2.7489	2.7594	4.6991	4.2049	4.2160	1.8835
C2	1.5084		1.5413	2.5451	2.3724	2.4297	1.0915	1.0951	2.1629	2.1609	3.4988	2.8083	2.8102	3.2001
C3	2.5311	1.5413		1.5299	3.0091	3.4349	2.1801	2.1661	1.0957	1.0939	2.1758	2.1805	2.1799	3.8480
C4	3.8889	2.5451	1.5299		4.3994	4.7607	2.7943	2.7848	2.1619	2.1655	1.0935	1.0945	1.0947	5.2976
O5	1.3619	2.3724	3.0091	4.3994		2.2504	3.2740	2.5711	3.3774	2.7067	5.0790	4.9862	4.5603	0.9718
O6	1.2083	2.4297	3.4349	4.7607	2.2504		2.5627	3.1541	3.3397	3.8020	5.5541	4.8792	5.2128	2.2807
H7	2.1093	1.0915	2.1801	2.7943	3.2740	2.5627		1.7748	2.5205	3.0714	3.7983	2.6138	3.1544	3.9750
H8	2.1296	1.0951	2.1661	2.7848	2.5711	3.1541	1.7748		3.0648	2.4966	3.7863	3.1525	2.6040	3.4719
H9	2.7489	2.1629	1.0957	2.1619	3.3774	3.3397	2.5205	3.0648		1.7583	2.5021	2.5245	3.0794	4.0338
H10	2.7594	2.1609	1.0939	2.1655	2.7067	3.8020	3.0714	2.4966	1.7583		2.5079	3.0817	2.5276	3.5416
H11	4.6991	3.4988	2.1758	1.0935	5.0790	5.5541	3.7983	3.7863	2.5021	2.5079		1.7670	1.7673	5.9398
H12	4.2049	2.8083	2.1805	1.0945	4.9862	4.8792	2.6138	3.1525	2.5245	3.0817	1.7670		1.7681	5.8435
H13	4.2160	2.8102	2.1799	1.0947	4.5603	5.2128	3.1544	2.6040	3.0794	2.5276	1.7673	1.7681		5.5177
H14	1.8835	3.2001	3.8480	5.2976	0.9718	2.2807	3.9750	3.4719	4.0338	3.5416	5.9398	5.8435	5.5177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.185	C1	C2	H7	107.357
C1	C2	H8	108.728	C1	O5	H14	106.421
C2	C1	O5	111.385	C2	C1	O6	126.499
C2	C3	C4	111.935	C2	C3	H9	109.043
C2	C3	H10	108.991	C3	C2	H7	110.637
C3	C2	H8	109.326	C3	C4	H11	110.974
C3	C4	H12	111.288	C3	C4	H13	111.231
C4	C3	H9	109.754	C4	C3	H10	110.136
O5	C1	O6	122.104	H7	C2	H8	108.514
H9	C3	H10	106.841	H11	C4	H12	107.714
H11	C4	H13	107.735	H12	C4	H13	107.730

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

using model chemistry: TPSSh/6-311G*

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	0.435
2	C	-0.462
3	C	-0.412
4	C	-0.608
5	O	-0.511
6	O	-0.351
7	H	0.232
8	H	0.227
9	H	0.213
10	H	0.221
11	H	0.212
12	H	0.207
13	H	0.206
14	H	0.392

	x	y	z	Total
	-1.075	1.270	0.226	1.679
CHELPG
AIM
ESP

	x	y	z
x	9.120	-0.041	-0.345
y	-0.041	7.383	0.038
z	-0.345	0.038	6.231

<r²>	209.056
(<r²>)^1/2	14.459

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

using model chemistry: TPSSh/6-311G*

States and conformations

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