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	hartrees
Energy at 0K	-48.211586
Energy at 298.15K	-48.220238
HF Energy	-47.640633
Nuclear repulsion energy	122.109733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3149	15.41
2	A'	3143	3068	12.56
3	A'	3112	3037	17.01
4	A'	3103	3028	10.99
5	A'	2970	2899	10.16
6	A'	1586	1548	38.00
7	A'	1507	1471	0.39
8	A'	1497	1461	33.01
9	A'	1438	1403	43.66
10	A'	1417	1383	64.55
11	A'	1228	1199	64.27
12	A'	1193	1164	17.68
13	A'	1142	1115	10.11
14	A'	1107	1080	10.43
15	A'	997	973	41.31
16	A'	891	869	33.59
17	A'	831	811	1.20
18	A'	744	726	1.25
19	A'	572	558	10.15
20	A'	365	357	3.70
21	A'	231	225	4.25
22	A"	3210	3133	0.66
23	A"	3095	3020	17.76
24	A"	3067	2994	18.97
25	A"	1504	1468	11.59
26	A"	1489	1453	3.67
27	A"	1240	1211	0.27
28	A"	1167	1139	5.26
29	A"	1145	1118	3.17
30	A"	1075	1049	0.66
31	A"	914	892	1.25
32	A"	807	787	8.16
33	A"	591	577	1.59
34	A"	257	251	0.25
35	A"	142	139	0.06
36	A"	73	71	2.16

Atom	x (Å)	y (Å)	z (Å)
O1	-1.532	-0.563	0.000
C2	-0.267	-0.778	0.000
C3	0.308	-2.206	0.000
C4	0.719	0.371	0.000
C5	0.308	1.670	0.768
C6	0.308	1.670	-0.768
H7	-0.516	-2.934	0.000
H8	0.941	-2.357	-0.891
H9	0.941	-2.357	0.891
H10	1.778	0.102	0.000
H11	-0.665	1.633	1.263
H12	1.099	2.211	1.289
H13	-0.665	1.633	-1.263
H14	1.099	2.211	-1.289

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2831	2.4667	2.4375	2.9935	2.9935	2.5793	3.1832	3.1832	3.3769	2.6771	4.0350	2.6771	4.0350
C2	1.2831		1.5394	1.5141	2.6290	2.6290	2.1700	2.1794	2.1794	2.2271	2.7498	3.5303	2.7498	3.5303
C3	2.4667	1.5394		2.6090	3.9510	3.9510	1.0991	1.1042	1.1042	2.7369	4.1559	4.6689	4.1559	4.6689
C4	2.4375	1.5141	2.6090		1.5645	1.5645	3.5275	2.8781	2.8781	1.0924	2.2587	2.2790	2.2587	2.2790
C5	2.9935	2.6290	3.9510	1.5645		1.5362	4.7391	4.4012	4.0782	2.2824	1.0914	1.0911	2.2517	2.2696
C6	2.9935	2.6290	3.9510	1.5645	1.5362		4.7391	4.0782	4.4012	2.2824	2.2517	2.2696	1.0914	1.0911
H7	2.5793	2.1700	1.0991	3.5275	4.7391	4.7391		1.8031	1.8031	3.8054	4.7397	5.5443	4.7397	5.5443
H8	3.1832	2.1794	1.1042	2.8781	4.4012	4.0782	1.8031		1.7828	2.7465	4.8098	5.0644	4.3166	4.5883
H9	3.1832	2.1794	1.1042	2.8781	4.0782	4.4012	1.8031	1.7828		2.7465	4.3166	4.5883	4.8098	5.0644
H10	3.3769	2.2271	2.7369	1.0924	2.2824	2.2824	3.8054	2.7465	2.7465		3.1469	2.5634	3.1469	2.5634
H11	2.6771	2.7498	4.1559	2.2587	1.0914	2.2517	4.7397	4.8098	4.3166	3.1469		1.8562	2.5250	3.1552
H12	4.0350	3.5303	4.6689	2.2790	1.0911	2.2696	5.5443	5.0644	4.5883	2.5634	1.8562		3.1552	2.5780
H13	2.6771	2.7498	4.1559	2.2587	2.2517	1.0914	4.7397	4.3166	4.8098	3.1469	2.5250	3.1552		1.8562
H14	4.0350	3.5303	4.6689	2.2790	2.2696	1.0911	5.5443	4.5883	5.0644	2.5634	3.1552	2.5780	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.575	O1	C2	C4	121.028
C2	C3	H7	109.533	C2	C3	H8	109.966
C2	C3	H9	109.966	C2	C4	C5	117.286
C2	C4	C6	117.286	C2	C4	H10	116.460
C3	C2	C4	117.396	C4	C5	C6	60.596
C4	C5	H11	115.366	C4	C5	H12	117.115
C4	C6	C5	60.596	C4	C6	H13	115.366
C4	C6	H14	117.115	C5	C4	C6	58.808
C5	C4	H10	117.318	C5	C6	H13	116.936
C5	C6	H14	118.518	C6	C4	H10	117.318
C6	C5	H11	116.936	C6	C5	H12	118.518
H7	C3	H8	109.845	H7	C3	H9	109.845
H8	C3	H9	107.663	H11	C5	H12	116.529
H13	C6	H14	116.529

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

using model chemistry: MP2/CEP-121G

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 C5H8O (Methyl cyclopropyl ketone)

using model chemistry: MP2/CEP-121G

States and conformations

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