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	hartrees
Energy at 0K	-270.213092
Energy at 298.15K	-270.221534
HF Energy	-270.213092
Nuclear repulsion energy	228.874308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3158	3.44
2	A'	3103	3085	11.03
3	A'	3100	3082	6.60
4	A'	3067	3049	9.53
5	A'	2967	2950	2.69
6	A'	1725	1715	112.76
7	A'	1418	1410	20.36
8	A'	1382	1374	15.29
9	A'	1354	1346	108.83
10	A'	1300	1292	14.66
11	A'	1193	1186	1.35
12	A'	1150	1143	82.07
13	A'	1065	1059	15.79
14	A'	1008	1002	9.38
15	A'	934	928	53.74
16	A'	911	905	1.27
17	A'	778	773	4.52
18	A'	734	729	0.18
19	A'	574	571	8.03
20	A'	365	363	4.36
21	A'	235	234	3.95
22	A"	3163	3145	0.55
23	A"	3066	3048	12.44
24	A"	3041	3023	5.20
25	A"	1394	1386	8.99
26	A"	1365	1357	4.65
27	A"	1157	1151	0.16
28	A"	1072	1065	1.62
29	A"	1032	1026	0.95
30	A"	994	989	4.84
31	A"	842	838	0.28
32	A"	808	804	3.56
33	A"	581	577	0.37
34	A"	244	242	0.15
35	A"	143	142	0.32
36	A"	64	64	1.91

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.552	0.000
C2	-0.278	-0.761	0.000
C3	0.298	-2.164	0.000
C4	0.709	0.368	0.000
C5	0.298	1.639	0.747
C6	0.298	1.639	-0.747
H7	-0.516	-2.911	0.000
H8	0.946	-2.313	-0.890
H9	0.946	-2.313	0.890
H10	1.776	0.100	0.000
H11	-0.680	1.583	1.248
H12	1.090	2.181	1.282
H13	-0.680	1.583	-1.248
H14	1.090	2.181	-1.282

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2302	2.4078	2.3837	2.9250	2.9250	2.5520	3.1348	3.1348	3.3306	2.6025	3.9715	2.6025	3.9715
C2	1.2302		1.5172	1.4991	2.5783	2.5783	2.1633	2.1676	2.1676	2.2269	2.6857	3.4887	2.6857	3.4887
C3	2.4078	1.5172		2.5655	3.8760	3.8760	1.1045	1.1107	1.1107	2.7044	4.0692	4.5997	4.0692	4.5997
C4	2.3837	1.4991	2.5655		1.5305	1.5305	3.5001	2.8346	2.8346	1.1000	2.2277	2.2535	2.2277	2.2535
C5	2.9250	2.5783	3.8760	1.5305		1.4944	4.6820	4.3262	4.0071	2.2604	1.0999	1.0992	2.2225	2.2452
C6	2.9250	2.5783	3.8760	1.5305	1.4944		4.6820	4.0071	4.3262	2.2604	2.2225	2.2452	1.0999	1.0992
H7	2.5520	2.1633	1.1045	3.5001	4.6820	4.6820		1.8129	1.8129	3.7843	4.6670	5.4913	4.6670	5.4913
H8	3.1348	2.1676	1.1107	2.8346	4.3262	4.0071	1.8129		1.7796	2.7028	4.7321	4.9938	4.2369	4.5137
H9	3.1348	2.1676	1.1107	2.8346	4.0071	4.3262	1.8129	1.7796		2.7028	4.2369	4.5137	4.7321	4.9938
H10	3.3306	2.2269	2.7044	1.1000	2.2604	2.2604	3.7843	2.7028	2.7028		3.1283	2.5387	3.1283	2.5387
H11	2.6025	2.6857	4.0692	2.2277	1.0999	2.2225	4.6670	4.7321	4.2369	3.1283		1.8685	2.4958	3.1453
H12	3.9715	3.4887	4.5997	2.2535	1.0992	2.2452	5.4913	4.9938	4.5137	2.5387	1.8685		3.1453	2.5649
H13	2.6025	2.6857	4.0692	2.2277	2.2225	1.0999	4.6670	4.2369	4.7321	3.1283	2.4958	3.1453		1.8685
H14	3.9715	3.4887	4.5997	2.2535	2.2452	1.0992	5.4913	4.5137	4.9938	2.5387	3.1453	2.5649	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.069	O1	C2	C4	121.391
C2	C3	H7	110.216	C2	C3	H8	110.186
C2	C3	H9	110.186	C2	C4	C5	116.645
C2	C4	C6	116.645	C2	C4	H10	117.088
C3	C2	C4	116.539	C4	C5	C6	60.778
C4	C5	H11	114.767	C4	C5	H12	117.003
C4	C6	C5	60.778	C4	C6	H13	114.767
C4	C6	H14	117.003	C5	C4	C6	58.443
C5	C4	H10	117.540	C5	C6	H13	117.081
C5	C6	H14	119.141	C6	C4	H10	117.540
C6	C5	H11	117.081	C6	C5	H12	119.141
H7	C3	H8	109.855	H7	C3	H9	109.855
H8	C3	H9	106.475	H11	C5	H12	116.351
H13	C6	H14	116.351

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.201
2	C	0.052
3	C	-0.032
4	C	-0.135
5	C	0.000
6	C	0.000
7	H	0.044
8	H	0.059
9	H	0.059
10	H	-0.014
11	H	0.048
12	H	0.037
13	H	0.048
14	H	0.037

	x	y	z	Total
	2.574	-0.007	0.000	2.574
CHELPG
AIM
ESP

	x	y	z
x	8.188	0.180	0.000
y	0.180	10.319	0.000
z	0.000	0.000	6.979

<r²>	169.602
(<r²>)^1/2	13.023

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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