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	hartrees
Energy at 0K	-269.823370
Energy at 298.15K	-269.832014
HF Energy	-268.851155
Nuclear repulsion energy	228.792396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3273	3159
2	A'	3193	3081
3	A'	3184	3073
4	A'	3164	3054
5	A'	3055	2948
6	A'	1739	1679
7	A'	1494	1442
8	A'	1457	1406
9	A'	1418	1368
10	A'	1370	1322
11	A'	1222	1179
12	A'	1191	1150
13	A'	1101	1062
14	A'	1059	1022
15	A'	971	937
16	A'	929	896
17	A'	800	773
18	A'	750	724
19	A'	583	563
20	A'	370	357
21	A'	239	231
22	A"	3261	3147
23	A"	3159	3049
24	A"	3139	3029
25	A"	1471	1420
26	A"	1442	1391
27	A"	1202	1160
28	A"	1120	1081
29	A"	1080	1043
30	A"	1040	1004
31	A"	884	854
32	A"	832	803
33	A"	595	574
34	A"	261	252
35	A"	158	152
36	A"	74	72

Atom	x (Å)	y (Å)	z (Å)
O1	-1.492	-0.545	0.000
C2	-0.281	-0.761	0.000
C3	0.299	-2.168	0.000
C4	0.713	0.368	0.000
C5	0.299	1.635	0.752
C6	0.299	1.635	-0.752
H7	-0.514	-2.911	0.000
H8	0.939	-2.309	-0.891
H9	0.939	-2.309	0.891
H10	1.776	0.101	0.000
H11	-0.675	1.584	1.250
H12	1.087	2.184	1.277
H13	-0.675	1.584	-1.250
H14	1.087	2.184	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2302	2.4170	2.3865	2.9194	2.9194	2.5608	3.1329	3.1329	3.3312	2.6001	3.9659	2.6001	3.9659
C2	1.2302		1.5219	1.5041	2.5771	2.5771	2.1631	2.1628	2.1628	2.2302	2.6862	3.4893	2.6862	3.4893
C3	2.4170	1.5219		2.5696	3.8768	3.8768	1.1012	1.1060	1.1060	2.7076	4.0728	4.6038	4.0728	4.6038
C4	2.3865	1.5041	2.5696		1.5306	1.5306	3.5013	2.8301	2.8301	1.0959	2.2292	2.2517	2.2292	2.2517
C5	2.9194	2.5771	3.8768	1.5306		1.5034	4.6793	4.3201	3.9981	2.2587	1.0953	1.0949	2.2269	2.2448
C6	2.9194	2.5771	3.8768	1.5306	1.5034		4.6793	3.9981	4.3201	2.2587	2.2269	2.2448	1.0953	1.0949
H7	2.5608	2.1631	1.1012	3.5013	4.6793	4.6793		1.8075	1.8075	3.7839	4.6685	5.4917	4.6685	5.4917
H8	3.1329	2.1628	1.1060	2.8301	4.3201	3.9981	1.8075		1.7815	2.7021	4.7268	4.9910	4.2293	4.5122
H9	3.1329	2.1628	1.1060	2.8301	3.9981	4.3201	1.8075	1.7815		2.7021	4.2293	4.5122	4.7268	4.9910
H10	3.3312	2.2302	2.7076	1.0959	2.2587	2.2587	3.7839	2.7021	2.7021		3.1258	2.5390	3.1258	2.5390
H11	2.6001	2.6862	4.0728	2.2292	1.0953	2.2269	4.6685	4.7268	4.2293	3.1258		1.8617	2.5007	3.1391
H12	3.9659	3.4893	4.6038	2.2517	1.0949	2.2448	5.4917	4.9910	4.5122	2.5390	1.8617		3.1391	2.5544
H13	2.6001	2.6862	4.0728	2.2292	2.2269	1.0953	4.6685	4.2293	4.7268	3.1258	2.5007	3.1391		1.8617
H14	3.9659	3.4893	4.6038	2.2517	2.2448	1.0949	5.4917	4.5122	4.9910	2.5390	3.1391	2.5544	1.8617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.505	O1	C2	C4	121.249
C2	C3	H7	110.067	C2	C3	H8	109.766
C2	C3	H9	109.766	C2	C4	C5	116.252
C2	C4	C6	116.252	C2	C4	H10	117.269
C3	C2	C4	116.246	C4	C5	C6	60.586
C4	C5	H11	115.184	C4	C5	H12	117.125
C4	C6	C5	60.586	C4	C6	H13	115.184
C4	C6	H14	117.125	C5	C4	C6	58.828
C5	C4	H10	117.671	C5	C6	H13	117.081
C5	C6	H14	118.679	C6	C4	H10	117.671
C6	C5	H11	117.081	C6	C5	H12	118.679
H7	C3	H8	109.950	H7	C3	H9	109.950
H8	C3	H9	107.299	H11	C5	H12	116.429
H13	C6	H14	116.429

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

using model chemistry: MP4=FULL/cc-pVDZ

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: MP4=FULL/cc-pVDZ

States and conformations

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