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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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geometry or vibrations model chemistry error. Please check.
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-229.821610
Energy at 298.15K	-229.827698
Nuclear repulsion energy	156.071396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3029	5.78
2	A'	3326	3020	13.46
3	A'	3272	2971	19.10
4	A'	3177	2884	22.59
5	A'	3121	2834	160.18
6	A'	1989	1806	212.28
7	A'	1855	1684	194.02
8	A'	1580	1435	24.27
9	A'	1541	1399	11.05
10	A'	1519	1379	5.80
11	A'	1421	1290	1.89
12	A'	1410	1281	31.92
13	A'	1215	1103	6.57
14	A'	1094	993	20.82
15	A'	956	868	21.73
16	A'	793	720	58.02
17	A'	422	383	4.39
18	A'	223	202	5.61
19	A"	3239	2941	20.18
20	A"	1576	1431	7.64
21	A"	1184	1075	2.16
22	A"	1147	1041	8.65
23	A"	1091	991	33.55
24	A"	846	768	0.84
25	A"	264	240	6.45
26	A"	224	204	0.26
27	A"	158	143	8.65

Atom	x (Å)	y (Å)	z (Å)
C1	-1.476	0.543	0.000
C2	0.000	0.689	0.000
C3	0.799	-0.371	0.000
C4	2.295	-0.336	0.000
O5	-2.056	-0.496	0.000
H6	-2.038	1.493	0.000
H7	0.398	1.698	0.000
H8	0.330	-1.350	0.000
H9	2.678	0.685	0.000
H10	2.685	-0.856	0.878
H11	2.685	-0.856	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4831	2.4522	3.8720	1.1901	1.1036	2.2012	2.6160	4.1564	4.4772	4.4772
C2	1.4831		1.3280	2.5134	2.3731	2.1907	1.0845	2.0653	2.6781	3.2203	3.2203
C3	2.4522	1.3280		1.4962	2.8580	3.3950	2.1079	1.0852	2.1554	2.1362	2.1362
C4	3.8720	2.5134	1.4962		4.3541	4.7030	2.7809	2.2117	1.0900	1.0931	1.0931
O5	1.1901	2.3731	2.8580	4.3541		1.9889	3.2917	2.5339	4.8792	4.8354	4.8354
H6	1.1036	2.1907	3.3950	4.7030	1.9889		2.4446	3.6995	4.7847	5.3477	5.3477
H7	2.2012	1.0845	2.1079	2.7809	3.2917	2.4446		3.0484	2.4949	3.5392	3.5392
H8	2.6160	2.0653	1.0852	2.2117	2.5339	3.6995	3.0484		3.1072	2.5620	2.5620
H9	4.1564	2.6781	2.1554	1.0900	4.8792	4.7847	2.4949	3.1072		1.7739	1.7739
H10	4.4772	3.2203	2.1362	1.0931	4.8354	5.3477	3.5392	2.5620	1.7739		1.7568
H11	4.4772	3.2203	2.1362	1.0931	4.8354	5.3477	3.5392	2.5620	1.7739	1.7568

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: HF/cc-pVDZ

States and conformations

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.359	C1	C2	H7	117.180
C2	C1	O5	124.819	C2	C1	H6	114.971
C2	C3	C4	125.629	C2	C3	H8	117.351
C3	C2	H7	121.460	C3	C4	H9	111.948
C3	C4	H10	110.204	C3	C4	H11	110.204
C4	C3	H8	117.020	O5	C1	H6	120.211
H9	C4	H10	108.696	H9	C4	H11	108.696
H10	C4	H11	106.945

Number	Element	Mulliken
1	C	0.323
2	C	-0.216
3	C	-0.042
4	C	0.016
5	O	-0.317
6	H	0.010
7	H	0.022
8	H	0.056
9	H	0.038
10	H	0.055
11	H	0.055

	x	y	z	Total
	2.774	1.507	0.000	3.156
CHELPG
AIM
ESP

	x	y	z
x	8.884	-1.196	0.000
y	-1.196	7.151	0.000
z	0.000	0.000	3.781

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (cis-2-butenal)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)