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	hartrees
Energy at 0K	-270.367133
Energy at 298.15K	-270.375831
HF Energy	-270.367133
Nuclear repulsion energy	229.240176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3145	6.41
2	A'	3214	3078	8.54
3	A'	3189	3055	10.08
4	A'	3179	3045	8.54
5	A'	3053	2924	3.23
6	A'	1720	1648	92.79
7	A'	1518	1454	5.59
8	A'	1505	1441	19.28
9	A'	1442	1381	132.17
10	A'	1429	1368	15.68
11	A'	1251	1198	44.56
12	A'	1227	1175	52.33
13	A'	1134	1086	17.74
14	A'	1102	1055	14.96
15	A'	1008	965	37.28
16	A'	940	900	30.61
17	A'	836	800	1.88
18	A'	769	737	0.20
19	A'	599	574	8.28
20	A'	384	367	4.76
21	A'	240	230	5.37
22	A"	3268	3130	0.60
23	A"	3176	3041	11.74
24	A"	3126	2994	8.67
25	A"	1518	1454	14.94
26	A"	1496	1433	7.80
27	A"	1238	1186	0.14
28	A"	1157	1108	0.02
29	A"	1143	1095	8.39
30	A"	1086	1040	7.83
31	A"	907	869	1.07
32	A"	841	806	5.04
33	A"	620	594	1.19
34	A"	257	246	0.18
35	A"	140	134	0.20
36	A"	70	67	2.82

Atom	x (Å)	y (Å)	z (Å)
O1	-1.498	-0.561	0.000
C2	-0.269	-0.762	0.000
C3	0.302	-2.158	0.000
C4	0.699	0.364	0.000
C5	0.302	1.640	0.747
C6	0.302	1.640	-0.747
H7	-0.507	-2.890	0.000
H8	0.936	-2.313	-0.882
H9	0.936	-2.313	0.882
H10	1.749	0.092	0.000
H11	-0.660	1.610	1.248
H12	1.086	2.169	1.277
H13	-0.660	1.610	-1.248
H14	1.086	2.169	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2457	2.4063	2.3833	2.9398	2.9398	2.5318	3.1260	3.1260	3.3117	2.6402	3.9704	2.6402	3.9704
C2	1.2457		1.5080	1.4844	2.5795	2.5795	2.1418	2.1529	2.1529	2.1906	2.7082	3.4726	2.7082	3.4726
C3	2.4063	1.5080		2.5531	3.8708	3.8708	1.0912	1.0974	1.0974	2.6750	4.0836	4.5793	4.0836	4.5793
C4	2.3833	1.4844	2.5531		1.5307	1.5307	3.4707	2.8290	2.8290	1.0849	2.2255	2.2449	2.2255	2.2449
C5	2.9398	2.5795	3.8708	1.5307		1.4938	4.6625	4.3226	4.0061	2.2465	1.0848	1.0847	2.2146	2.2344
C6	2.9398	2.5795	3.8708	1.5307	1.4938		4.6625	4.0061	4.3226	2.2465	2.2146	2.2344	1.0848	1.0847
H7	2.5318	2.1418	1.0912	3.4707	4.6625	4.6625		1.7866	1.7866	3.7393	4.6725	5.4561	4.6725	5.4561
H8	3.1260	2.1529	1.0974	2.8290	4.3226	4.0061	1.7866		1.7647	2.6880	4.7404	4.9778	4.2506	4.5022
H9	3.1260	2.1529	1.0974	2.8290	4.0061	4.3226	1.7866	1.7647		2.6880	4.2506	4.5022	4.7404	4.9778
H10	3.3117	2.1906	2.6750	1.0849	2.2465	2.2465	3.7393	2.6880	2.6880		3.1081	2.5266	3.1081	2.5266
H11	2.6402	2.7082	4.0836	2.2255	1.0848	2.2146	4.6725	4.7404	4.2506	3.1081		1.8339	2.4953	3.1206
H12	3.9704	3.4726	4.5793	2.2449	1.0847	2.2344	5.4561	4.9778	4.5022	2.5266	1.8339		3.1206	2.5546
H13	2.6402	2.7082	4.0836	2.2255	2.2146	1.0848	4.6725	4.2506	4.7404	3.1081	2.4953	3.1206		1.8339
H14	3.9704	3.4726	4.5793	2.2449	2.2344	1.0847	5.4561	4.5022	4.9778	2.5266	3.1206	2.5546	1.8339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.521	O1	C2	C4	121.363
C2	C3	H7	109.948	C2	C3	H8	110.457
C2	C3	H9	110.457	C2	C4	C5	117.625
C2	C4	C6	117.625	C2	C4	H10	116.128
C3	C2	C4	117.115	C4	C5	C6	60.794
C4	C5	H11	115.561	C4	C5	H12	117.247
C4	C6	C5	60.794	C4	C6	H13	115.561
C4	C6	H14	117.247	C5	C4	C6	58.412
C5	C4	H10	117.372	C5	C6	H13	117.491
C5	C6	H14	119.276	C6	C4	H10	117.372
C6	C5	H11	117.491	C6	C5	H12	119.276
H7	C3	H8	109.443	H7	C3	H9	109.443
H8	C3	H9	107.040	H11	C5	H12	115.415
H13	C6	H14	115.415

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

using model chemistry: B3PW91/6-31G

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	-0.450
2	C	0.401
3	C	-0.556
4	C	-0.286
5	C	-0.313
6	C	-0.313
7	H	0.199
8	H	0.188
9	H	0.188
10	H	0.172
11	H	0.207
12	H	0.178
13	H	0.207
14	H	0.178

	x	y	z	Total
	3.120	0.066	0.000	3.120
CHELPG
AIM
ESP

	x	y	z
x	7.672	0.192	0.000
y	0.192	8.873	0.000
z	0.000	0.000	6.309

<r²>	169.195
(<r²>)^1/2	13.007

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

using model chemistry: B3PW91/6-31G

States and conformations

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