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	hartrees
Energy at 0K	-270.556419
Energy at 298.15K	-270.565021
HF Energy	-270.556419
Nuclear repulsion energy	229.567300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3140	5.26
2	A'	3164	3069	10.46
3	A'	3153	3059	9.42
4	A'	3131	3037	10.06
5	A'	3028	2937	3.22
6	A'	1783	1730	128.72
7	A'	1471	1427	15.32
8	A'	1433	1390	13.34
9	A'	1401	1359	103.86
10	A'	1357	1316	10.84
11	A'	1218	1182	4.91
12	A'	1187	1151	83.68
13	A'	1101	1068	15.00
14	A'	1050	1019	8.59
15	A'	963	934	47.70
16	A'	920	892	16.01
17	A'	803	779	2.98
18	A'	750	727	0.14
19	A'	591	573	9.98
20	A'	374	363	4.49
21	A'	242	235	4.03
22	A"	3223	3127	0.49
23	A"	3129	3035	13.76
24	A"	3093	3000	8.12
25	A"	1446	1403	8.50
26	A"	1422	1380	3.54
27	A"	1197	1161	0.17
28	A"	1112	1079	1.36
29	A"	1081	1048	1.24
30	A"	1038	1007	4.43
31	A"	868	841	0.03
32	A"	825	801	4.24
33	A"	601	583	1.03
34	A"	255	247	0.29
35	A"	147	143	0.18
36	A"	65	63	1.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.483	-0.560	0.000
C2	-0.280	-0.761	0.000
C3	0.298	-2.162	0.000
C4	0.701	0.370	0.000
C5	0.298	1.639	0.746
C6	0.298	1.639	-0.746
H7	-0.510	-2.904	0.000
H8	0.941	-2.307	-0.886
H9	0.941	-2.307	0.886
H10	1.759	0.100	0.000
H11	-0.671	1.598	1.247
H12	1.089	2.175	1.275
H13	-0.671	1.598	-1.247
H14	1.089	2.175	-1.275

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2195	2.3958	2.3732	2.9263	2.9263	2.5382	3.1162	3.1162	3.3087	2.6203	3.9647	2.6203	3.9647
C2	1.2195		1.5156	1.4968	2.5789	2.5789	2.1553	2.1599	2.1599	2.2139	2.6961	3.4815	2.6961	3.4815
C3	2.3958	1.5156		2.5632	3.8732	3.8732	1.0975	1.1036	1.1036	2.6928	4.0775	4.5890	4.0775	4.5890
C4	2.3732	1.4968	2.5632		1.5262	1.5262	3.4904	2.8297	2.8297	1.0923	2.2234	2.2440	2.2234	2.2440
C5	2.9263	2.5789	3.8732	1.5262		1.4917	4.6743	4.3181	4.0004	2.2491	1.0920	1.0920	2.2161	2.2350
C6	2.9263	2.5789	3.8732	1.5262	1.4917		4.6743	4.0004	4.3181	2.2491	2.2161	2.2350	1.0920	1.0920
H7	2.5382	2.1553	1.0975	3.4904	4.6743	4.6743		1.8014	1.8014	3.7651	4.6737	5.4754	4.6737	5.4754
H8	3.1162	2.1599	1.1036	2.8297	4.3181	4.0004	1.8014		1.7714	2.6927	4.7318	4.9780	4.2395	4.5015
H9	3.1162	2.1599	1.1036	2.8297	4.0004	4.3181	1.8014	1.7714		2.6927	4.2395	4.5015	4.7318	4.9780
H10	3.3087	2.2139	2.6928	1.0923	2.2491	2.2491	3.7651	2.6927	2.6927		3.1149	2.5257	3.1149	2.5257
H11	2.6203	2.6961	4.0775	2.2234	1.0920	2.2161	4.6737	4.7318	4.2395	3.1149		1.8529	2.4930	3.1287
H12	3.9647	3.4815	4.5890	2.2440	1.0920	2.2350	5.4754	4.9780	4.5015	2.5257	1.8529		3.1287	2.5494
H13	2.6203	2.6961	4.0775	2.2234	2.2161	1.0920	4.6737	4.2395	4.7318	3.1149	2.4930	3.1287		1.8529
H14	3.9647	3.4815	4.5890	2.2440	2.2350	1.0920	5.4754	4.5015	4.9780	2.5257	3.1287	2.5494	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.943	O1	C2	C4	121.441
C2	C3	H7	110.113	C2	C3	H8	110.110
C2	C3	H9	110.110	C2	C4	C5	117.093
C2	C4	C6	117.093	C2	C4	H10	116.665
C3	C2	C4	116.616	C4	C5	C6	60.746
C4	C5	H11	115.249	C4	C5	H12	117.006
C4	C6	C5	60.746	C4	C6	H13	115.249
C4	C6	H14	117.006	C5	C4	C6	58.508
C5	C4	H10	117.427	C5	C6	H13	117.289
C5	C6	H14	118.968	C6	C4	H10	117.427
C6	C5	H11	117.289	C6	C5	H12	118.968
H7	C3	H8	109.849	H7	C3	H9	109.849
H8	C3	H9	106.753	H11	C5	H12	116.076
H13	C6	H14	116.076

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

using model chemistry: B3LYP/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	-0.224
2	C	0.067
3	C	0.009
4	C	-0.118
5	C	0.022
6	C	0.022
7	H	0.033
8	H	0.045
9	H	0.045
10	H	-0.025
11	H	0.038
12	H	0.025
13	H	0.038
14	H	0.025

	x	y	z	Total
	2.656	-0.008	0.000	2.656
CHELPG
AIM
ESP

	x	y	z
x	7.943	0.151	0.000
y	0.151	9.769	0.000
z	0.000	0.000	6.822

<r²>	169.196
(<r²>)^1/2	13.008

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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