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	hartrees
Energy at 0K	-231.080076
Energy at 298.15K	-231.088814
HF Energy	-231.080076
Nuclear repulsion energy	176.743973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2929	61.43
2	A'	3228	2926	68.11
3	A'	3197	2898	1.70
4	A'	3160	2865	24.16
5	A'	3052	2766	86.13
6	A'	1995	1808	270.55
7	A'	1628	1475	14.40
8	A'	1621	1469	4.29
9	A'	1549	1404	0.63
10	A'	1535	1392	7.99
11	A'	1440	1305	3.54
12	A'	1284	1164	0.21
13	A'	1281	1161	12.24
14	A'	987	895	13.16
15	A'	899	815	16.72
16	A'	582	527	8.59
17	A'	381	345	9.98
18	A'	353	320	0.11
19	A'	250	227	0.97
20	A"	3228	2926	16.66
21	A"	3213	2913	12.62
22	A"	3155	2860	28.87
23	A"	1609	1458	1.72
24	A"	1605	1454	0.64
25	A"	1526	1383	2.35
26	A"	1465	1328	0.95
27	A"	1244	1128	0.98
28	A"	1058	959	0.09
29	A"	1040	943	0.54
30	A"	1003	909	0.55
31	A"	354	321	1.13
32	A"	222	202	0.00
33	A"	75	68	9.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.303	0.556	2.161
H2	0.303	0.556	-2.161
H3	-1.018	1.350	-1.321
H4	-1.018	1.350	1.321
H5	0.589	2.040	1.275
H6	0.589	2.040	-1.275
C7	0.039	1.108	-1.268
C8	0.039	1.108	1.268
H9	1.407	0.036	0.000
C10	0.361	0.312	0.000
C11	-0.429	-0.969	0.000
H12	-1.518	-0.854	0.000
O13	0.039	-2.054	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3211	3.8075	1.7543	1.7518	3.7538	3.4823	1.0827	2.4816	2.1750	2.7436	3.1576	3.3983
H2	4.3211		1.7543	3.8075	3.7538	1.7518	1.0827	3.4823	2.4816	2.1750	2.7436	3.1576	3.3983
H3	3.8075	1.7543		2.6428	3.1307	1.7493	1.0849	2.8065	3.0581	2.1733	2.7326	2.6177	3.8010
H4	1.7543	3.8075	2.6428		1.7493	3.1307	2.8065	1.0849	3.0581	2.1733	2.7326	2.6177	3.8010
H5	1.7518	3.7538	3.1307	1.7493		2.5507	2.7636	1.0823	2.5126	2.1597	3.4228	3.8003	4.3232
H6	3.7538	1.7518	1.7493	3.1307	2.5507		1.0823	2.7636	2.5126	2.1597	3.4228	3.8003	4.3232
C7	3.4823	1.0827	1.0849	2.8065	2.7636	1.0823		2.5351	2.1516	1.5311	2.4777	2.8072	3.4068
C8	1.0827	3.4823	2.8065	1.0849	1.0823	2.7636	2.5351		2.1516	1.5311	2.4777	2.8072	3.4068
H9	2.4816	2.4816	3.0581	3.0581	2.5126	2.5126	2.1516	2.1516		1.0820	2.0930	3.0575	2.4977
C10	2.1750	2.1750	2.1733	2.1733	2.1597	2.1597	1.5311	1.5311	1.0820		1.5049	2.2115	2.3879
C11	2.7436	2.7436	2.7326	2.7326	3.4228	3.4228	2.4777	2.4777	2.0930	1.5049		1.0950	1.1820
H12	3.1576	3.1576	2.6177	2.6177	3.8003	3.8003	2.8072	2.8072	3.0575	2.2115	1.0950		1.9660
O13	3.3983	3.3983	3.8010	3.8010	4.3232	4.3232	3.4068	3.4068	2.4977	2.3879	1.1820	1.9660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.060	H1	C8	H5	108.019
H1	C8	C10	111.482	H2	C7	H3	108.060
H2	C7	H6	108.019	H2	C7	C10	111.482
H3	C7	H6	107.646	H3	C7	C10	111.209
H4	C8	H5	107.646	H4	C8	C10	111.209
H5	C8	C10	110.280	H6	C7	C10	110.280
C7	C10	C8	111.758	C7	C10	H9	109.653
C7	C10	C11	109.390	C8	C10	H9	109.653
C8	C10	C11	109.390	H9	C10	C11	106.872
C10	C11	H12	115.656	C10	C11	O13	124.994
H12	C11	O13	119.350

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

using model chemistry: HF/Def2TZVPP

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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Number	Element	Mulliken
1	H	0.079
2	H	0.079
3	H	0.057
4	H	0.057
5	H	0.065
6	H	0.065
7	C	-0.224
8	C	-0.224
9	H	0.030
10	C	0.150
11	C	0.235
12	H	0.019
13	O	-0.389

	x	y	z	Total
	-0.637	3.102	0.000	3.167
CHELPG
AIM
ESP

	x	y	z
x	6.668	-0.176	0.000
y	-0.176	7.947	0.000
z	0.000	0.000	6.830

<r²>	133.822
(<r²>)^1/2	11.568

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

using model chemistry: HF/Def2TZVPP

States and conformations

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