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	hartrees
Energy at 0K	-270.450429
Energy at 298.15K	-270.459089
HF Energy	-270.450429
Nuclear repulsion energy	231.232504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3142	4.50
2	A'	3208	3073	8.66
3	A'	3195	3060	9.39
4	A'	3171	3037	9.69
5	A'	3060	2931	2.67
6	A'	1795	1719	153.80
7	A'	1494	1431	21.36
8	A'	1438	1378	21.84
9	A'	1420	1361	111.69
10	A'	1355	1298	16.45
11	A'	1239	1187	1.05
12	A'	1196	1146	77.95
13	A'	1105	1059	13.27
14	A'	1045	1001	10.68
15	A'	973	932	51.13
16	A'	945	906	6.80
17	A'	807	773	2.39
18	A'	758	726	0.26
19	A'	592	567	11.62
20	A'	372	357	4.34
21	A'	245	234	4.30
22	A"	3266	3129	0.60
23	A"	3169	3035	13.42
24	A"	3133	3001	6.44
25	A"	1450	1389	8.95
26	A"	1441	1381	5.37
27	A"	1196	1145	0.40
28	A"	1113	1066	2.38
29	A"	1073	1027	1.19
30	A"	1033	990	3.51
31	A"	891	854	1.06
32	A"	839	804	4.67
33	A"	600	575	1.08
34	A"	265	254	0.46
35	A"	144	138	0.01
36	A"	69	66	1.92

Atom	x (Å)	y (Å)	z (Å)
O1	-1.472	-0.547	0.000
C2	-0.274	-0.754	0.000
C3	0.294	-2.147	0.000
C4	0.701	0.367	0.000
C5	0.294	1.623	0.741
C6	0.294	1.623	-0.741
H7	-0.512	-2.883	0.000
H8	0.932	-2.287	-0.881
H9	0.932	-2.287	0.881
H10	1.755	0.101	0.000
H11	-0.672	1.571	1.236
H12	1.077	2.159	1.268
H13	-0.672	1.571	-1.236
H14	1.077	2.159	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2162	2.3827	2.3577	2.8941	2.8941	2.5258	3.0958	3.0958	3.2914	2.5797	3.9283	2.5797	3.9283
C2	1.2162		1.5036	1.4856	2.5538	2.5538	2.1421	2.1400	2.1400	2.2014	2.6633	3.4528	2.6633	3.4528
C3	2.3827	1.5036		2.5460	3.8417	3.8417	1.0913	1.0972	1.0972	2.6804	4.0349	4.5567	4.0349	4.5567
C4	2.3577	1.4856	2.5460		1.5146	1.5146	3.4686	2.8053	2.8053	1.0866	2.2055	2.2279	2.2055	2.2279
C5	2.8941	2.5538	3.8417	1.5146		1.4823	4.6369	4.2808	3.9638	2.2365	1.0863	1.0859	2.2013	2.2222
C6	2.8941	2.5538	3.8417	1.5146	1.4823		4.6369	3.9638	4.2808	2.2365	2.2013	2.2222	1.0863	1.0859
H7	2.5258	2.1421	1.0913	3.4686	4.6369	4.6369		1.7936	1.7936	3.7468	4.6251	5.4368	4.6251	5.4368
H8	3.0958	2.1400	1.0972	2.8053	4.2808	3.9638	1.7936		1.7627	2.6744	4.6838	4.9405	4.1927	4.4653
H9	3.0958	2.1400	1.0972	2.8053	3.9638	4.2808	1.7936	1.7627		2.6744	4.1927	4.4653	4.6838	4.9405
H10	3.2914	2.2014	2.6804	1.0866	2.2365	2.2365	3.7468	2.6744	2.6744		3.0950	2.5112	3.0950	2.5112
H11	2.5797	2.6633	4.0349	2.2055	1.0863	2.2013	4.6251	4.6838	4.1927	3.0950		1.8455	2.4729	3.1108
H12	3.9283	3.4528	4.5567	2.2279	1.0859	2.2222	5.4368	4.9405	4.4653	2.5112	1.8455		3.1108	2.5359
H13	2.5797	2.6633	4.0349	2.2055	2.2013	1.0863	4.6251	4.1927	4.6838	3.0950	2.4729	3.1108		1.8455
H14	3.9283	3.4528	4.5567	2.2279	2.2222	1.0859	5.4368	4.4653	4.9405	2.5112	3.1108	2.5359	1.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.987	O1	C2	C4	121.215
C2	C3	H7	110.260	C2	C3	H8	109.743
C2	C3	H9	109.743	C2	C4	C5	116.690
C2	C4	C6	116.690	C2	C4	H10	116.856
C3	C2	C4	116.798	C4	C5	C6	60.702
C4	C5	H11	114.996	C4	C5	H12	116.944
C4	C6	C5	60.702	C4	C6	H13	114.996
C4	C6	H14	116.944	C5	C4	C6	58.596
C5	C4	H10	117.646	C5	C6	H13	117.126
C5	C6	H14	119.020	C6	C4	H10	117.646
C6	C5	H11	117.126	C6	C5	H12	119.020
H7	C3	H8	110.074	H7	C3	H9	110.074
H8	C3	H9	106.887	H11	C5	H12	116.337
H13	C6	H14	116.337

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	O	-0.579
2	C	-0.281
3	C	0.548
4	C	1.406
5	C	0.981
6	C	0.981
7	H	-0.227
8	H	-0.012
9	H	-0.012
10	H	-0.709
11	H	-0.498
12	H	-0.550
13	H	-0.498
14	H	-0.550

	x	y	z	Total
	2.966	-0.010	0.000	2.966
CHELPG
AIM
ESP

	x	y	z
x	8.936	0.140	0.000
y	0.140	10.995	0.000
z	0.000	0.000	7.951

<r²>	166.873
(<r²>)^1/2	12.918

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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