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	hartrees
Energy at 0K	-306.186923
Energy at 298.15K
HF Energy	-306.186923
Nuclear repulsion energy	220.296010

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	-0.371	0.000
C2	0.000	0.608	0.000
C3	1.299	0.282	0.000
C4	2.420	1.261	0.000
O5	-0.685	-1.660	0.000
O6	-2.273	-0.074	0.000
H7	-0.331	1.643	0.000
H8	1.564	-0.775	0.000
H9	2.062	2.294	0.000
H10	3.060	1.113	0.878
H11	3.060	1.113	-0.878
H12	-1.490	-2.199	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4693	2.4816	3.8758	1.3525	1.2141	2.1540	2.6901	4.1320	4.4991	4.4991	1.8696
C2	1.4693		1.3391	2.5065	2.3692	2.3729	1.0864	2.0878	2.6637	3.2232	3.2232	3.1775
C3	2.4816	1.3391		1.4888	2.7759	3.5891	2.1235	1.0893	2.1523	2.1364	2.1364	3.7318
C4	3.8758	2.5065	1.4888		4.2631	4.8788	2.7774	2.2085	1.0930	1.0966	1.0966	5.2205
O5	1.3525	2.3692	2.7759	4.2631		2.2437	3.3215	2.4172	4.8147	4.7421	4.7421	0.9681
O6	1.2141	2.3729	3.5891	4.8788	2.2437		2.5918	3.9003	4.9396	5.5333	5.5333	2.2642
H7	2.1540	1.0864	2.1235	2.7774	3.3215	2.5918		3.0720	2.4804	3.5427	3.5427	4.0123
H8	2.6901	2.0878	1.0893	2.2085	2.4172	3.9003	3.0720		3.1089	2.5638	2.5638	3.3693
H9	4.1320	2.6637	2.1523	1.0930	4.8147	4.9396	2.4804	3.1089		1.7777	1.7777	5.7270
H10	4.4991	3.2232	2.1364	1.0966	4.7421	5.5333	3.5427	2.5638	1.7777		1.7561	5.6954
H11	4.4991	3.2232	2.1364	1.0966	4.7421	5.5333	3.5427	2.5638	1.7777	1.7561		5.6954
H12	1.8696	3.1775	3.7318	5.2205	0.9681	2.2642	4.0123	3.3693	5.7270	5.6954	5.6954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.101	C1	C2	H7	114.043
C1	O5	H12	106.162	C2	C1	O5	114.133
C2	C1	O6	124.054	C2	C3	C4	124.746
C2	C3	H8	118.212	C3	C2	H7	121.856
C3	C4	H9	112.045	C3	C4	H10	110.536
C3	C4	H11	110.536	C4	C3	H8	117.042
O5	C1	O6	121.813	H9	C4	H10	108.567
H9	C4	H11	108.567	H10	C4	H11	106.398

Number	Element	Mulliken
1	C	0.304
2	C	0.065
3	C	0.100
4	C	-0.791
5	O	-0.497
6	O	-0.478
7	H	0.173
8	H	0.186
9	H	0.179
10	H	0.187
11	H	0.187
12	H	0.384

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: HSEh1PBE/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.964	-0.341	0.000	2.983
CHELPG
AIM
ESP

	x	y	z
x	12.117	0.781	0.000
y	0.781	7.795	0.000
z	0.000	0.000	5.354

<r²>	199.948
(<r²>)^1/2	14.140

All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)