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	hartrees
Energy at 0K	-231.775738
Energy at 298.15K	-231.784251
HF Energy	-231.032498
Nuclear repulsion energy	175.458759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3011	23.73
2	A'	3162	3005	47.49
3	A'	3116	2961	4.82
4	A'	3072	2919	15.57
5	A'	2914	2769	112.58
6	A'	1781	1693	128.86
7	A'	1550	1473	23.04
8	A'	1543	1466	8.65
9	A'	1456	1384	5.32
10	A'	1435	1364	3.29
11	A'	1340	1273	0.38
12	A'	1212	1152	0.02
13	A'	1204	1144	8.32
14	A'	955	908	16.36
15	A'	864	821	22.19
16	A'	554	527	5.66
17	A'	359	341	6.63
18	A'	337	320	0.18
19	A'	244	232	0.82
20	A"	3168	3011	13.07
21	A"	3157	3000	3.05
22	A"	3070	2918	22.05
23	A"	1531	1454	3.14
24	A"	1523	1447	1.28
25	A"	1433	1362	8.38
26	A"	1371	1303	0.43
27	A"	1164	1106	1.07
28	A"	1011	961	0.77
29	A"	968	920	0.27
30	A"	947	900	1.51
31	A"	339	322	0.64
32	A"	215	204	0.03
33	A"	59	56	5.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.297	0.556	2.166
H2	0.297	0.556	-2.166
H3	-1.028	1.359	-1.305
H4	-1.028	1.359	1.305
H5	0.596	2.056	1.274
H6	0.596	2.056	-1.274
C7	0.039	1.116	-1.264
C8	0.039	1.116	1.264
H9	1.424	0.031	0.000
C10	0.368	0.317	0.000
C11	-0.432	-0.965	0.000
H12	-1.537	-0.816	0.000
O13	0.039	-2.082	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3322	3.8017	1.7728	1.7706	3.7647	3.4849	1.0930	2.4974	2.1803	2.7451	3.1526	3.4232
H2	4.3322		1.7728	3.8017	3.7647	1.7706	1.0930	3.4849	2.4974	2.1803	2.7451	3.1526	3.4232
H3	3.8017	1.7728		2.6108	3.1267	1.7674	1.0947	2.7924	3.0791	2.1766	2.7313	2.5872	3.8323
H4	1.7728	3.8017	2.6108		1.7674	3.1267	2.7924	1.0947	3.0791	2.1766	2.7313	2.5872	3.8323
H5	1.7706	3.7647	3.1267	1.7674		2.5480	2.7632	1.0930	2.5314	2.1674	3.4356	3.7973	4.3655
H6	3.7647	1.7706	1.7674	3.1267	2.5480		1.0930	2.7632	2.5314	2.1674	3.4356	3.7973	4.3655
C7	3.4849	1.0930	1.0947	2.7924	2.7632	1.0930		2.5276	2.1665	1.5307	2.4793	2.7948	3.4387
C8	1.0930	3.4849	2.7924	1.0947	1.0930	2.7632	2.5276		2.1665	1.5307	2.4793	2.7948	3.4387
H9	2.4974	2.4974	3.0791	3.0791	2.5314	2.5314	2.1665	2.1665		1.0946	2.1064	3.0801	2.5271
C10	2.1803	2.1803	2.1766	2.1766	2.1674	2.1674	1.5307	1.5307	1.0946		1.5108	2.2163	2.4220
C11	2.7451	2.7451	2.7313	2.7313	3.4356	3.4356	2.4793	2.4793	2.1064	1.5108		1.1153	1.2127
H12	3.1526	3.1526	2.5872	2.5872	3.7973	3.7973	2.7948	2.7948	3.0801	2.2163	1.1153		2.0219
O13	3.4232	3.4232	3.8323	3.8323	4.3655	4.3655	3.4387	3.4387	2.5271	2.4220	1.2127	2.0219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.259	H1	C8	H5	108.186
H1	C8	C10	111.310	H2	C7	H3	108.259
H2	C7	H6	108.186	H2	C7	C10	111.310
H3	C7	H6	107.778	H3	C7	C10	110.905
H4	C8	H5	107.778	H4	C8	C10	110.905
H5	C8	C10	110.283	H6	C7	C10	110.283
C7	C10	C8	111.304	C7	C10	H9	110.112
C7	C10	C11	109.199	C8	C10	H9	110.112
C8	C10	C11	109.199	H9	C10	C11	106.800
C10	C11	H12	114.273	C10	C11	O13	125.210
H12	C11	O13	120.517

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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