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	hartrees
Energy at 0K	-270.459132
Energy at 298.15K	-270.467637
HF Energy	-270.459132
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3112	5.76
2	A'	3203	3038	13.34
3	A'	3201	3036	5.99
4	A'	3181	3017	11.23
5	A'	3074	2916	3.09
6	A'	1845	1750	129.86
7	A'	1531	1452	10.85
8	A'	1494	1417	10.85
9	A'	1445	1370	115.75
10	A'	1410	1338	10.48
11	A'	1241	1177	11.72
12	A'	1216	1153	83.51
13	A'	1128	1070	15.99
14	A'	1087	1031	10.52
15	A'	990	939	45.11
16	A'	940	892	17.68
17	A'	828	785	2.38
18	A'	767	727	0.13
19	A'	600	569	10.75
20	A'	379	359	4.23
21	A'	245	232	4.55
22	A"	3269	3100	0.26
23	A"	3178	3015	15.05
24	A"	3143	2981	8.60
25	A"	1510	1432	11.24
26	A"	1486	1409	3.99
27	A"	1233	1170	0.13
28	A"	1139	1081	1.73
29	A"	1115	1058	2.52
30	A"	1069	1014	5.86
31	A"	902	856	0.18
32	A"	850	806	5.08
33	A"	608	577	1.87
34	A"	263	249	0.40
35	A"	69	65	0.23
36	A"	53	51	1.88

Atom	x (Å)	y (Å)	z (Å)
O1	-1.485	-0.562	0.000
C2	-0.288	-0.758	0.000
C3	0.303	-2.154	0.000
C4	0.693	0.372	0.000
C5	0.303	1.632	0.744
C6	0.303	1.632	-0.744
H7	-0.498	-2.896	0.000
H8	0.939	-2.296	-0.882
H9	0.939	-2.296	0.882
H10	1.745	0.098	0.000
H11	-0.659	1.608	1.247
H12	1.093	2.161	1.268
H13	-0.659	1.608	-1.247
H14	1.093	2.161	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2132	2.3945	2.3697	2.9262	2.9262	2.5341	3.1078	3.1078	3.2966	2.6350	3.9579	2.6350	3.9579
C2	1.2132		1.5162	1.4963	2.5722	2.5722	2.1478	2.1555	2.1555	2.2058	2.7001	3.4690	2.7001	3.4690
C3	2.3945	1.5162		2.5562	3.8593	3.8593	1.0912	1.0964	1.0964	2.6747	4.0786	4.5666	4.0786	4.5666
C4	2.3697	1.4963	2.5562		1.5149	1.5149	3.4777	2.8201	2.8201	1.0868	2.2163	2.2291	2.2163	2.2291
C5	2.9262	2.5722	3.8593	1.5149		1.4871	4.6581	4.2986	3.9817	2.2332	1.0859	1.0857	2.2108	2.2250
C6	2.9262	2.5722	3.8593	1.5149	1.4871		4.6581	3.9817	4.2986	2.2332	2.2108	2.2250	1.0859	1.0857
H7	2.5341	2.1478	1.0912	3.4777	4.6581	4.6581		1.7894	1.7894	3.7408	4.6756	5.4503	4.6756	5.4503
H8	3.1078	2.1555	1.0964	2.8201	4.2986	3.9817	1.7894		1.7643	2.6756	4.7247	4.9505	4.2336	4.4758
H9	3.1078	2.1555	1.0964	2.8201	3.9817	4.2986	1.7894	1.7643		2.6756	4.2336	4.4758	4.7247	4.9505
H10	3.2966	2.2058	2.6747	1.0868	2.2332	2.2332	3.7408	2.6756	2.6756		3.1007	2.5076	3.1007	2.5076
H11	2.6350	2.7001	4.0786	2.2163	1.0859	2.2108	4.6756	4.7247	4.2336	3.1007		1.8374	2.4938	3.1147
H12	3.9579	3.4690	4.5666	2.2291	1.0857	2.2250	5.4503	4.9505	4.4758	2.5076	1.8374		3.1147	2.5364
H13	2.6350	2.7001	4.0786	2.2163	2.2108	1.0859	4.6756	4.2336	4.7247	3.1007	2.4938	3.1147		1.8374
H14	3.9579	3.4690	4.5666	2.2291	2.2250	1.0857	5.4503	4.4758	4.9505	2.5076	3.1147	2.5364	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.248	O1	C2	C4	121.649
C2	C3	H7	109.852	C2	C3	H8	110.149
C2	C3	H9	110.149	C2	C4	C5	117.347
C2	C4	C6	117.347	C2	C4	H10	116.390
C3	C2	C4	116.104	C4	C5	C6	60.606
C4	C5	H11	115.910	C4	C5	H12	117.033
C4	C6	C5	60.606	C4	C6	H13	115.910
C4	C6	H14	117.033	C5	C4	C6	58.788
C5	C4	H10	117.322	C5	C6	H13	117.616
C5	C6	H14	118.898	C6	C4	H10	117.322
C6	C5	H11	117.616	C6	C5	H12	118.898
H7	C3	H8	109.759	H7	C3	H9	109.759
H8	C3	H9	107.133	H11	C5	H12	115.578
H13	C6	H14	115.578

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

using model chemistry: wB97X-D/6-31G*

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	-0.472
2	C	0.477
3	C	-0.599
4	C	-0.249
5	C	-0.345
6	C	-0.345
7	H	0.203
8	H	0.190
9	H	0.190
10	H	0.172
11	H	0.207
12	H	0.183
13	H	0.207
14	H	0.183

	x	y	z	Total
	2.806	0.009	0.000	2.806
CHELPG
AIM
ESP

	x	y	z
x	7.614	0.198	0.000
y	0.198	8.908	0.000
z	0.000	0.000	6.459

<r²>	167.668
(<r²>)^1/2	12.949

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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