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	hartrees
Energy at 0K	-268.737673
Energy at 298.15K	-268.746445
HF Energy	-268.737673
Nuclear repulsion energy	230.650086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3166	1.17
2	A'	3250	3119	3.06
3	A'	3190	3062	3.04
4	A'	3190	3061	10.40
5	A'	3066	2943	0.88
6	A'	1762	1691	65.78
7	A'	1516	1455	9.70
8	A'	1504	1443	13.20
9	A'	1428	1370	50.51
10	A'	1414	1357	100.99
11	A'	1221	1172	65.67
12	A'	1210	1161	34.38
13	A'	1136	1090	17.19
14	A'	1093	1049	18.12
15	A'	993	953	38.05
16	A'	917	880	24.35
17	A'	826	793	3.56
18	A'	778	747	0.19
19	A'	596	572	5.90
20	A'	389	373	6.07
21	A'	259	249	5.24
22	A"	3282	3150	0.49
23	A"	3188	3060	7.08
24	A"	3131	3005	3.84
25	A"	1538	1476	15.79
26	A"	1483	1423	11.31
27	A"	1234	1184	0.00
28	A"	1152	1106	1.72
29	A"	1146	1100	6.25
30	A"	1095	1051	11.48
31	A"	908	872	2.18
32	A"	835	802	4.85
33	A"	648	622	0.38
34	A"	273	262	0.06
35	A"	147	142	0.46
36	A"	77	74	2.59

Atom	x (Å)	y (Å)	z (Å)
O1	-1.325	-0.834	0.000
C2	-0.090	-0.787	0.000
C3	0.781	-2.023	0.000
C4	0.630	0.509	0.000
C5	-0.090	1.633	0.750
C6	-0.090	1.633	-0.750
H7	0.152	-2.916	0.000
H8	1.429	-2.023	-0.886
H9	1.429	-2.023	0.886
H10	1.712	0.483	0.000
H11	-1.010	1.327	1.236
H12	0.526	2.357	1.269
H13	-1.010	1.327	-1.236
H14	0.526	2.357	-1.269

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2363	2.4184	2.3722	2.8587	2.8587	2.5532	3.1280	3.1280	3.3107	2.5090	3.9015	2.5090	3.9015
C2	1.2363		1.5117	1.4825	2.5332	2.5332	2.1427	2.1491	2.1491	2.2048	2.6158	3.4463	2.6158	3.4463
C3	2.4184	1.5117		2.5361	3.8319	3.8319	1.0919	1.0978	1.0978	2.6738	3.9943	4.5675	3.9943	4.5675
C4	2.3722	1.4825	2.5361		1.5311	1.5311	3.4580	2.7984	2.7984	1.0820	2.2108	2.2448	2.2108	2.2448
C5	2.8587	2.5332	3.8319	1.5311		1.5000	4.6164	4.2831	3.9607	2.2651	1.0844	1.0836	2.2097	2.2321
C6	2.8587	2.5332	3.8319	1.5311	1.5000		4.6164	3.9607	4.2831	2.2651	2.2097	2.2321	1.0844	1.0836
H7	2.5532	2.1427	1.0919	3.4580	4.6164	4.6164		1.7923	1.7923	3.7401	4.5696	5.4367	4.5696	5.4367
H8	3.1280	2.1491	1.0978	2.7984	4.2831	3.9607	1.7923		1.7717	2.6731	4.6551	4.9644	4.1583	4.4885
H9	3.1280	2.1491	1.0978	2.7984	3.9607	4.2831	1.7923	1.7717		2.6731	4.1583	4.4885	4.6551	4.9644
H10	3.3107	2.2048	2.6738	1.0820	2.2651	2.2651	3.7401	2.6731	2.6731		3.1063	2.5554	3.1063	2.5554
H11	2.5090	2.6158	3.9943	2.2108	1.0844	2.2097	4.5696	4.6551	4.1583	3.1063		1.8499	2.4714	3.1139
H12	3.9015	3.4463	4.5675	2.2448	1.0836	2.2321	5.4367	4.9644	4.4885	2.5554	1.8499		3.1139	2.5388
H13	2.5090	2.6158	3.9943	2.2108	2.2097	1.0844	4.5696	4.1583	4.6551	3.1063	2.4714	3.1139		1.8499
H14	3.9015	3.4463	4.5675	2.2448	2.2321	1.0836	5.4367	4.4885	4.9644	2.5554	3.1139	2.5388	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.989	O1	C2	C4	121.239
C2	C3	H7	109.721	C2	C3	H8	109.876
C2	C3	H9	109.876	C2	C4	C5	114.391
C2	C4	C6	114.391	C2	C4	H10	117.722
C3	C2	C4	115.772	C4	C5	C6	60.671
C4	C5	H11	114.310	C4	C5	H12	117.275
C4	C6	C5	60.671	C4	C6	H13	114.310
C4	C6	H14	117.275	C5	C4	C6	58.657
C5	C4	H10	119.182	C5	C6	H13	116.609
C5	C6	H14	118.643	C6	C4	H10	119.182
C6	C5	H11	116.609	C6	C5	H12	118.643
H7	C3	H8	109.873	H7	C3	H9	109.873
H8	C3	H9	107.594	H11	C5	H12	117.132
H13	C6	H14	117.132

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

using model chemistry: PBE1PBE/3-21G*

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	-0.477
2	C	0.492
3	C	-0.708
4	C	-0.461
5	C	-0.400
6	C	-0.400
7	H	0.251
8	H	0.243
9	H	0.243
10	H	0.226
11	H	0.259
12	H	0.237
13	H	0.259
14	H	0.237

	x	y	z	Total
	2.648	0.521	0.000	2.699
CHELPG
AIM
ESP

	x	y	z
x	7.077	-0.170	0.000
y	-0.170	8.398	0.000
z	0.000	0.000	5.948

<r²>	166.078
(<r²>)^1/2	12.887

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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