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	hartrees
Energy at 0K	-269.703865
Energy at 298.15K	-269.712578
HF Energy	-268.832180
Nuclear repulsion energy	229.976888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3117	7.56
2	A'	3198	3045	9.43
3	A'	3187	3035	8.39
4	A'	3179	3028	9.75
5	A'	3067	2920	3.60
6	A'	1806	1720	98.28
7	A'	1550	1476	11.44
8	A'	1519	1447	11.63
9	A'	1467	1397	99.36
10	A'	1431	1363	6.43
11	A'	1259	1199	9.26
12	A'	1233	1174	74.68
13	A'	1141	1086	10.92
14	A'	1109	1057	9.81
15	A'	1007	959	35.50
16	A'	951	906	13.21
17	A'	830	790	1.48
18	A'	772	735	0.13
19	A'	600	571	13.25
20	A'	379	361	3.91
21	A'	248	236	4.45
22	A"	3261	3106	0.40
23	A"	3175	3024	12.98
24	A"	3135	2986	9.77
25	A"	1524	1451	9.62
26	A"	1501	1430	2.86
27	A"	1243	1184	0.16
28	A"	1161	1106	2.18
29	A"	1130	1076	1.99
30	A"	1083	1031	3.47
31	A"	924	880	0.27
32	A"	864	823	5.33
33	A"	611	582	2.22
34	A"	268	255	0.51
35	A"	142	136	0.02
36	A"	71	68	1.80

Atom	x (Å)	y (Å)	z (Å)
O1	-1.484	-0.551	0.000
C2	-0.276	-0.759	0.000
C3	0.298	-2.160	0.000
C4	0.703	0.372	0.000
C5	0.298	1.630	0.746
C6	0.298	1.630	-0.746
H7	-0.514	-2.891	0.000
H8	0.932	-2.307	-0.885
H9	0.932	-2.307	0.885
H10	1.758	0.105	0.000
H11	-0.665	1.593	1.247
H12	1.080	2.173	1.272
H13	-0.665	1.593	-1.247
H14	1.080	2.173	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2261	2.4015	2.3734	2.9136	2.9136	2.5334	3.1152	3.1152	3.3078	2.6115	3.9509	2.6115	3.9509
C2	1.2261		1.5142	1.4955	2.5678	2.5678	2.1455	2.1536	2.1536	2.2097	2.6904	3.4715	2.6904	3.4715
C3	2.4015	1.5142		2.5642	3.8630	3.8630	1.0932	1.0982	1.0982	2.6947	4.0706	4.5829	4.0706	4.5829
C4	2.3734	1.4955	2.5642		1.5175	1.5175	3.4828	2.8308	2.8308	1.0888	2.2176	2.2367	2.2176	2.2367
C5	2.9136	2.5678	3.8630	1.5175		1.4915	4.6540	4.3085	3.9904	2.2392	1.0870	1.0874	2.2139	2.2308
C6	2.9136	2.5678	3.8630	1.5175	1.4915		4.6540	3.9904	4.3085	2.2392	2.2139	2.2308	1.0870	1.0874
H7	2.5334	2.1455	1.0932	3.4828	4.6540	4.6540		1.7933	1.7933	3.7605	4.6567	5.4593	4.6567	5.4593
H8	3.1152	2.1536	1.0982	2.8308	4.3085	3.9904	1.7933		1.7698	2.6989	4.7231	4.9743	4.2301	4.4991
H9	3.1152	2.1536	1.0982	2.8308	3.9904	4.3085	1.7933	1.7698		2.6989	4.2301	4.4991	4.7231	4.9743
H10	3.3078	2.2097	2.6947	1.0888	2.2392	2.2392	3.7605	2.6989	2.6989		3.1055	2.5207	3.1055	2.5207
H11	2.6115	2.6904	4.0706	2.2176	1.0870	2.2139	4.6567	4.7231	4.2301	3.1055		1.8396	2.4940	3.1190
H12	3.9509	3.4715	4.5829	2.2367	1.0874	2.2308	5.4593	4.9743	4.4991	2.5207	1.8396		3.1190	2.5437
H13	2.6115	2.6904	4.0706	2.2176	2.2139	1.0870	4.6567	4.2301	4.7231	3.1055	2.4940	3.1190		1.8396
H14	3.9509	3.4715	4.5829	2.2367	2.2308	1.0874	5.4593	4.4991	4.9743	2.5207	3.1190	2.5437	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.060	O1	C2	C4	121.081
C2	C3	H7	109.688	C2	C3	H8	110.035
C2	C3	H9	110.035	C2	C4	C5	116.917
C2	C4	C6	116.917	C2	C4	H10	116.658
C3	C2	C4	116.859	C4	C5	C6	60.564
C4	C5	H11	115.754	C4	C5	H12	117.378
C4	C6	C5	60.564	C4	C6	H13	115.754
C4	C6	H14	117.378	C5	C4	C6	58.872
C5	C4	H10	117.504	C5	C6	H13	117.458
C5	C6	H14	118.934	C6	C4	H10	117.504
C6	C5	H11	117.458	C6	C5	H12	118.934
H7	C3	H8	109.838	H7	C3	H9	109.838
H8	C3	H9	107.376	H11	C5	H12	115.566
H13	C6	H14	115.566

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

using model chemistry: QCISD/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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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: QCISD/6-31G*

States and conformations

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