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	hartrees
Energy at 0K	-270.208987
Energy at 298.15K	-270.217445
HF Energy	-270.208987
Nuclear repulsion energy	229.097315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3144	4.66
2	A'	3114	3071	11.93
3	A'	3111	3068	7.19
4	A'	3085	3043	9.68
5	A'	2980	2939	2.50
6	A'	1735	1711	104.58
7	A'	1449	1429	10.74
8	A'	1427	1407	12.15
9	A'	1374	1355	109.66
10	A'	1331	1313	13.65
11	A'	1202	1186	2.54
12	A'	1161	1145	91.00
13	A'	1079	1064	17.04
14	A'	1024	1010	11.30
15	A'	943	930	52.65
16	A'	913	900	4.30
17	A'	786	775	3.98
18	A'	737	727	0.14
19	A'	575	567	7.57
20	A'	364	359	4.30
21	A'	234	231	4.47
22	A"	3175	3131	0.50
23	A"	3086	3043	13.86
24	A"	3049	3007	6.74
25	A"	1438	1419	9.52
26	A"	1410	1390	4.15
27	A"	1177	1161	0.09
28	A"	1090	1075	1.83
29	A"	1046	1032	1.35
30	A"	1010	996	6.23
31	A"	849	837	0.00
32	A"	817	806	3.79
33	A"	584	576	0.68
34	A"	246	243	0.21
35	A"	140	138	0.20
36	A"	70	69	2.13

Atom	x (Å)	y (Å)	z (Å)
O1	-1.491	-0.552	0.000
C2	-0.277	-0.760	0.000
C3	0.299	-2.166	0.000
C4	0.708	0.369	0.000
C5	0.299	1.639	0.746
C6	0.299	1.639	-0.746
H7	-0.513	-2.905	0.000
H8	0.941	-2.317	-0.885
H9	0.941	-2.317	0.885
H10	1.769	0.102	0.000
H11	-0.673	1.587	1.246
H12	1.085	2.178	1.280
H13	-0.673	1.587	-1.246
H14	1.085	2.178	-1.280

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2314	2.4098	2.3832	2.9248	2.9248	2.5486	3.1324	3.1324	3.3246	2.6065	3.9651	2.6065	3.9651
C2	1.2314		1.5191	1.4977	2.5769	2.5769	2.1583	2.1658	2.1658	2.2202	2.6861	3.4818	2.6861	3.4818
C3	2.4098	1.5191		2.5671	3.8768	3.8768	1.0981	1.1041	1.1041	2.7028	4.0714	4.5959	4.0714	4.5959
C4	2.3832	1.4977	2.5671		1.5288	1.5288	3.4940	2.8369	2.8369	1.0942	2.2230	2.2481	2.2230	2.2481
C5	2.9248	2.5769	3.8768	1.5288		1.4922	4.6756	4.3264	4.0095	2.2539	1.0935	1.0929	2.2168	2.2394
C6	2.9248	2.5769	3.8768	1.5288	1.4922		4.6756	4.0095	4.3264	2.2539	2.2168	2.2394	1.0935	1.0929
H7	2.5486	2.1583	1.0981	3.4940	4.6756	4.6756		1.8012	1.8012	3.7752	4.6642	5.4799	4.6642	5.4799
H8	3.1324	2.1658	1.1041	2.8369	4.3264	4.0095	1.8012		1.7704	2.7055	4.7309	4.9909	4.2391	4.5140
H9	3.1324	2.1658	1.1041	2.8369	4.0095	4.3264	1.8012	1.7704		2.7055	4.2391	4.5140	4.7309	4.9909
H10	3.3246	2.2202	2.7028	1.0942	2.2539	2.2539	3.7752	2.7055	2.7055		3.1174	2.5328	3.1174	2.5328
H11	2.6065	2.6861	4.0714	2.2230	1.0935	2.2168	4.6642	4.7309	4.2391	3.1174		1.8546	2.4919	3.1336
H12	3.9651	3.4818	4.5959	2.2481	1.0929	2.2394	5.4799	4.9909	4.5140	2.5328	1.8546		3.1336	2.5603
H13	2.6065	2.6861	4.0714	2.2230	2.2168	1.0935	4.6642	4.2391	4.7309	3.1174	2.4919	3.1336		1.8546
H14	3.9651	3.4818	4.5959	2.2481	2.2394	1.0929	5.4799	4.5140	4.9909	2.5328	3.1336	2.5603	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.006	O1	C2	C4	121.374
C2	C3	H7	110.068	C2	C3	H8	110.302
C2	C3	H9	110.302	C2	C4	C5	116.735
C2	C4	C6	116.735	C2	C4	H10	117.019
C3	C2	C4	116.620	C4	C5	C6	60.788
C4	C5	H11	114.925	C4	C5	H12	117.107
C4	C6	C5	60.788	C4	C6	H13	114.925
C4	C6	H14	117.107	C5	C4	C6	58.424
C5	C4	H10	117.514	C5	C6	H13	117.200
C5	C6	H14	119.252	C6	C4	H10	117.514
C6	C5	H11	117.200	C6	C5	H12	119.252
H7	C3	H8	109.757	H7	C3	H9	109.757
H8	C3	H9	106.594	H11	C5	H12	116.052
H13	C6	H14	116.052

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

using model chemistry: PBEPBE/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	-0.437
2	C	0.420
3	C	-0.445
4	C	-0.185
5	C	-0.235
6	C	-0.235
7	H	0.150
8	H	0.146
9	H	0.146
10	H	0.109
11	H	0.153
12	H	0.131
13	H	0.153
14	H	0.131

	x	y	z	Total
	2.663	0.027	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	7.942	0.252	0.000
y	0.252	9.722	0.000
z	0.000	0.000	6.659

<r²>	169.172
(<r²>)^1/2	13.007

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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