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	hartrees
Energy at 0K	-231.114349
Energy at 298.15K	-231.122970
HF Energy	-231.114349
Nuclear repulsion energy	174.806532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3001	22.66
2	A'	3163	2998	32.46
3	A'	3136	2972	1.88
4	A'	3079	2919	13.51
5	A'	2907	2755	103.83
6	A'	1792	1699	123.74
7	A'	1581	1498	28.16
8	A'	1575	1493	11.11
9	A'	1484	1406	7.95
10	A'	1457	1381	3.31
11	A'	1349	1279	0.38
12	A'	1221	1157	1.12
13	A'	1206	1143	3.06
14	A'	933	885	27.12
15	A'	865	820	27.31
16	A'	550	521	5.37
17	A'	361	342	5.98
18	A'	352	334	1.49
19	A'	257	244	0.73
20	A"	3164	2999	8.71
21	A"	3150	2985	5.83
22	A"	3078	2917	16.65
23	A"	1563	1481	4.62
24	A"	1556	1474	0.77
25	A"	1462	1386	14.73
26	A"	1376	1304	0.29
27	A"	1161	1100	2.02
28	A"	1010	958	0.00
29	A"	1000	948	1.15
30	A"	977	926	3.90
31	A"	353	334	0.83
32	A"	234	222	0.11
33	A"	72	69	4.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	0.570	2.173
H2	0.299	0.570	-2.173
H3	-1.042	1.340	-1.295
H4	-1.042	1.340	1.295
H5	0.572	2.075	1.270
H6	0.572	2.075	-1.270
C7	0.032	1.122	-1.266
C8	0.032	1.122	1.266
H9	1.441	0.041	0.000
C10	0.383	0.318	0.000
C11	-0.421	-0.965	0.000
H12	-1.514	-0.771	0.000
O13	0.032	-2.103	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3467	3.7971	1.7785	1.7760	3.7672	3.4938	1.0947	2.5118	2.1896	2.7564	3.1319	3.4559
H2	4.3467		1.7785	3.7971	3.7672	1.7760	1.0947	3.4938	2.5118	2.1896	2.7564	3.1319	3.4559
H3	3.7971	1.7785		2.5894	3.1179	1.7737	1.0969	2.7858	3.0874	2.1800	2.7157	2.5212	3.8328
H4	1.7785	3.7971	2.5894		1.7737	3.1179	2.7858	1.0969	3.0874	2.1800	2.7157	2.5212	3.8328
H5	1.7760	3.7672	3.1179	1.7737		2.5393	2.7621	1.0947	2.5501	2.1755	3.4403	3.7499	4.4000
H6	3.7672	1.7760	1.7737	3.1179	2.5393		1.0947	2.7621	2.5501	2.1755	3.4403	3.7499	4.4000
C7	3.4938	1.0947	1.0969	2.7858	2.7621	1.0947		2.5326	2.1812	1.5405	2.4828	2.7531	3.4653
C8	1.0947	3.4938	2.7858	1.0969	1.0947	2.7621	2.5326		2.1812	1.5405	2.4828	2.7531	3.4653
H9	2.5118	2.5118	3.0874	3.0874	2.5501	2.5501	2.1812	2.1812		1.0938	2.1164	3.0649	2.5657
C10	2.1896	2.1896	2.1800	2.1800	2.1755	2.1755	1.5405	1.5405	1.0938		1.5141	2.1877	2.4469
C11	2.7564	2.7564	2.7157	2.7157	3.4403	3.4403	2.4828	2.4828	2.1164	1.5141		1.1101	1.2257
H12	3.1319	3.1319	2.5212	2.5212	3.7499	3.7499	2.7531	2.7531	3.0649	2.1877	1.1101		2.0414
O13	3.4559	3.4559	3.8328	3.8328	4.4000	4.4000	3.4653	3.4653	2.5657	2.4469	1.2257	2.0414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.490	H1	C8	H5	108.426
H1	C8	C10	111.260	H2	C7	H3	108.490
H2	C7	H6	108.426	H2	C7	C10	111.260
H3	C7	H6	108.061	H3	C7	C10	110.374
H4	C8	H5	108.061	H4	C8	C10	110.374
H5	C8	C10	110.142	H6	C7	C10	110.142
C7	C10	C8	110.574	C7	C10	H9	110.645
C7	C10	C11	108.742	C8	C10	H9	110.645
C8	C10	C11	108.742	H9	C10	C11	107.400
C10	C11	H12	112.032	C10	C11	O13	126.205
H12	C11	O13	121.763

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

using model chemistry: wB97X-D/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	H	0.224
2	H	0.224
3	H	0.208
4	H	0.208
5	H	0.222
6	H	0.222
7	C	-0.588
8	C	-0.588
9	H	0.245
10	C	-0.418
11	C	0.310
12	H	0.161
13	O	-0.432

	x	y	z	Total
	-0.433	2.754	0.000	2.788
CHELPG
AIM
ESP

	x	y	z
x	5.766	-0.162	0.000
y	-0.162	6.946	0.000
z	0.000	0.000	5.532

<r²>	135.321
(<r²>)^1/2	11.633

All results from a given calculation for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)