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	hartrees
Energy at 0K	-268.658957
Energy at 298.15K	-268.667704
HF Energy	-268.464707
Nuclear repulsion energy	229.557751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3300	3.24
2	A'	3249	3249	4.06
3	A'	3195	3195	5.92
4	A'	3185	3185	10.08
5	A'	3074	3074	1.87
6	A'	1698	1698	43.40
7	A'	1543	1543	9.39
8	A'	1528	1528	12.84
9	A'	1450	1450	26.78
10	A'	1414	1414	79.61
11	A'	1216	1216	102.60
12	A'	1199	1199	6.13
13	A'	1134	1134	8.08
14	A'	1111	1111	13.50
15	A'	990	990	49.41
16	A'	886	886	24.44
17	A'	835	835	3.29
18	A'	767	767	0.21
19	A'	589	589	5.74
20	A'	386	386	5.74
21	A'	257	257	4.78
22	A"	3284	3284	0.47
23	A"	3193	3193	8.72
24	A"	3132	3132	6.83
25	A"	1565	1565	12.34
26	A"	1514	1514	6.99
27	A"	1249	1249	0.01
28	A"	1168	1168	2.39
29	A"	1160	1160	3.97
30	A"	1107	1107	7.25
31	A"	917	917	2.28
32	A"	808	808	3.78
33	A"	645	645	0.81
34	A"	270	270	0.11
35	A"	148	148	0.28
36	A"	74	74	2.24

Atom	x (Å)	y (Å)	z (Å)
O1	-1.333	-0.842	0.000
C2	-0.089	-0.792	0.000
C3	0.785	-2.037	0.000
C4	0.631	0.512	0.000
C5	-0.089	1.644	0.753
C6	-0.089	1.644	-0.753
H7	0.151	-2.924	0.000
H8	1.430	-2.041	-0.885
H9	1.430	-2.041	0.885
H10	1.710	0.487	0.000
H11	-1.007	1.346	1.241
H12	0.527	2.366	1.272
H13	-1.007	1.346	-1.241
H14	0.527	2.366	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2451	2.4318	2.3846	2.8804	2.8804	2.5564	3.1392	3.1392	3.3204	2.5364	3.9202	2.5364	3.9202
C2	1.2451		1.5212	1.4886	2.5500	2.5500	2.1452	2.1564	2.1564	2.2070	2.6374	3.4600	2.6374	3.4600
C3	2.4318	1.5212		2.5534	3.8580	3.8580	1.0900	1.0952	1.0952	2.6882	4.0250	4.5909	4.0250	4.5909
C4	2.3846	1.4886	2.5534		1.5389	1.5389	3.4686	2.8175	2.8175	1.0799	2.2179	2.2516	2.2179	2.2516
C5	2.8804	2.5500	3.8580	1.5389		1.5070	4.6359	4.3097	3.9882	2.2678	1.0818	1.0812	2.2157	2.2368
C6	2.8804	2.5500	3.8580	1.5389	1.5070		4.6359	3.9882	4.3097	2.2678	2.2157	2.2368	1.0818	1.0812
H7	2.5564	2.1452	1.0900	3.4686	4.6359	4.6359		1.7885	1.7885	3.7501	4.5951	5.4538	4.5951	5.4538
H8	3.1392	2.1564	1.0952	2.8175	4.3097	3.9882	1.7885		1.7704	2.6930	4.6835	4.9896	4.1884	4.5157
H9	3.1392	2.1564	1.0952	2.8175	3.9882	4.3097	1.7885	1.7704		2.6930	4.1884	4.5157	4.6835	4.9896
H10	3.3204	2.2070	2.6882	1.0799	2.2678	2.2678	3.7501	2.6930	2.6930		3.1086	2.5597	3.1086	2.5597
H11	2.5364	2.6374	4.0250	2.2179	1.0818	2.2157	4.5951	4.6835	4.1884	3.1086		1.8424	2.4812	3.1157
H12	3.9202	3.4600	4.5909	2.2516	1.0812	2.2368	5.4538	4.9896	4.5157	2.5597	1.8424		3.1157	2.5444
H13	2.5364	2.6374	4.0250	2.2179	2.2157	1.0818	4.5951	4.1884	4.6835	3.1086	2.4812	3.1157		1.8424
H14	3.9202	3.4600	4.5909	2.2516	2.2368	1.0812	5.4538	4.5157	4.9896	2.5597	3.1157	2.5444	1.8424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.751	O1	C2	C4	121.189
C2	C3	H7	109.369	C2	C3	H8	109.945
C2	C3	H9	109.945	C2	C4	C5	114.755
C2	C4	C6	114.755	C2	C4	H10	117.578
C3	C2	C4	116.059	C4	C5	C6	60.683
C4	C5	H11	114.503	C4	C5	H12	117.427
C4	C6	C5	60.683	C4	C6	H13	114.503
C4	C6	H14	117.427	C5	C4	C6	58.635
C5	C4	H10	118.950	C5	C6	H13	116.761
C5	C6	H14	118.671	C6	C4	H10	118.950
C6	C5	H11	116.761	C6	C5	H12	118.671
H7	C3	H8	109.859	H7	C3	H9	109.859
H8	C3	H9	107.847	H11	C5	H12	116.819
H13	C6	H14	116.819

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	O	-0.462
2	C	0.484
3	C	-0.628
4	C	-0.418
5	C	-0.349
6	C	-0.349
7	H	0.222
8	H	0.214
9	H	0.214
10	H	0.197
11	H	0.230
12	H	0.208
13	H	0.230
14	H	0.208

	x	y	z	Total
	2.525	0.519	0.000	2.578
CHELPG
AIM
ESP

	x	y	z
x	7.069	-0.136	0.000
y	-0.136	8.310	0.000
z	0.000	0.000	5.910

<r²>	168.041
(<r²>)^1/2	12.963

All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)