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	hartrees
Energy at 0K	-269.822653
Energy at 298.15K	-269.831272
HF Energy	-268.864851
Nuclear repulsion energy	228.824827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3143	7.10
2	A'	3191	3074	8.70
3	A'	3166	3050	10.83
4	A'	3159	3043	10.27
5	A'	3040	2929	4.64
6	A'	1776	1711	130.33
7	A'	1502	1447	16.64
8	A'	1461	1408	14.36
9	A'	1433	1381	88.69
10	A'	1378	1328	7.12
11	A'	1225	1180	5.93
12	A'	1204	1160	69.69
13	A'	1109	1068	9.31
14	A'	1055	1017	7.91
15	A'	979	943	34.83
16	A'	927	893	17.27
17	A'	800	771	0.93
18	A'	750	723	0.40
19	A'	590	569	13.40
20	A'	370	357	3.85
21	A'	236	227	4.07
22	A"	3248	3130	0.38
23	A"	3154	3038	13.79
24	A"	3111	2997	10.15
25	A"	1471	1417	7.73
26	A"	1453	1400	2.19
27	A"	1203	1159	0.41
28	A"	1120	1079	1.73
29	A"	1082	1043	1.42
30	A"	1046	1007	1.69
31	A"	884	852	1.03
32	A"	832	802	5.49
33	A"	596	574	1.71
34	A"	257	248	0.64
35	A"	148	143	0.01
36	A"	60	58	1.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.491	-0.561	0.000
C2	-0.282	-0.763	0.000
C3	0.301	-2.167	0.000
C4	0.703	0.371	0.000
C5	0.301	1.641	0.753
C6	0.301	1.641	-0.753
H7	-0.507	-2.912	0.000
H8	0.941	-2.301	-0.890
H9	0.941	-2.301	0.890
H10	1.762	0.098	0.000
H11	-0.670	1.604	1.253
H12	1.095	2.179	1.276
H13	-0.670	1.604	-1.253
H14	1.095	2.179	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2253	2.4063	2.3832	2.9369	2.9369	2.5489	3.1205	3.1205	3.3185	2.6332	3.9776	2.6332	3.9776
C2	1.2253		1.5203	1.5021	2.5860	2.5860	2.1610	2.1578	2.1578	2.2179	2.7067	3.4900	2.7067	3.4900
C3	2.4063	1.5203		2.5696	3.8820	3.8820	1.0993	1.1048	1.1048	2.6951	4.0911	4.5984	4.0911	4.5984
C4	2.3832	1.5021	2.5696		1.5303	1.5303	3.4991	2.8266	2.8266	1.0936	2.2308	2.2473	2.2308	2.2473
C5	2.9369	2.5860	3.8820	1.5303		1.5051	4.6856	4.3189	3.9967	2.2545	1.0927	1.0927	2.2287	2.2437
C6	2.9369	2.5860	3.8820	1.5303	1.5051		4.6856	3.9967	4.3189	2.2545	2.2287	2.2437	1.0927	1.0927
H7	2.5489	2.1610	1.0993	3.4991	4.6856	4.6856		1.8067	1.8067	3.7695	4.6903	5.4877	4.6903	5.4877
H8	3.1205	2.1578	1.1048	2.8266	4.3189	3.9967	1.8067		1.7802	2.6871	4.7376	4.9785	4.2406	4.4993
H9	3.1205	2.1578	1.1048	2.8266	3.9967	4.3189	1.8067	1.7802		2.6871	4.2406	4.4993	4.7376	4.9785
H10	3.3185	2.2179	2.6951	1.0936	2.2545	2.2545	3.7695	2.6871	2.6871		3.1229	2.5302	3.1229	2.5302
H11	2.6332	2.7067	4.0911	2.2308	1.0927	2.2287	4.6903	4.7376	4.2406	3.1229		1.8563	2.5068	3.1372
H12	3.9776	3.4900	4.5984	2.2473	1.0927	2.2437	5.4877	4.9785	4.4993	2.5302	1.8563		3.1372	2.5516
H13	2.6332	2.7067	4.0911	2.2308	2.2287	1.0927	4.6903	4.2406	4.7376	3.1229	2.5068	3.1372		1.8563
H14	3.9776	3.4900	4.5984	2.2473	2.2437	1.0927	5.4877	4.4993	4.9785	2.5302	3.1372	2.5516	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.059	O1	C2	C4	121.480
C2	C3	H7	110.125	C2	C3	H8	109.548
C2	C3	H9	109.548	C2	C4	C5	117.029
C2	C4	C6	117.029	C2	C4	H10	116.522
C3	C2	C4	116.461	C4	C5	C6	60.544
C4	C5	H11	115.511	C4	C5	H12	116.923
C4	C6	C5	60.544	C4	C6	H13	115.511
C4	C6	H14	116.923	C5	C4	C6	58.913
C5	C4	H10	117.493	C5	C6	H13	117.281
C5	C6	H14	118.610	C6	C4	H10	117.493
C6	C5	H11	117.281	C6	C5	H12	118.610
H7	C3	H8	110.114	H7	C3	H9	110.114
H8	C3	H9	107.345	H11	C5	H12	116.291
H13	C6	H14	116.291

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

using model chemistry: CCSD/aug-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: CCSD/aug-cc-pVDZ

States and conformations

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