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	hartrees
Energy at 0K	-270.478848
Energy at 298.15K	-270.487227
HF Energy	-270.478848
Nuclear repulsion energy	230.283088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3118	4.32
2	A'	3198	3045	11.68
3	A'	3196	3043	7.22
4	A'	3171	3020	11.47
5	A'	3066	2920	3.73
6	A'	1820	1733	169.57
7	A'	1511	1439	14.49
8	A'	1468	1398	13.23
9	A'	1433	1365	120.00
10	A'	1391	1325	15.35
11	A'	1230	1171	12.01
12	A'	1207	1149	78.83
13	A'	1118	1065	15.98
14	A'	1076	1025	10.97
15	A'	981	934	45.13
16	A'	933	888	25.03
17	A'	822	783	2.45
18	A'	762	725	0.39
19	A'	599	570	10.04
20	A'	379	361	4.03
21	A'	234	223	4.84
22	A"	3262	3107	0.26
23	A"	3168	3017	14.80
24	A"	3139	2989	7.77
25	A"	1486	1415	12.53
26	A"	1464	1395	4.78
27	A"	1221	1163	0.30
28	A"	1127	1073	1.47
29	A"	1107	1054	4.19
30	A"	1057	1006	4.16
31	A"	890	848	0.40
32	A"	843	803	6.72
33	A"	604	575	1.86
34	A"	254	242	0.40
35	A"	55	53	1.78
36	A"	15	15	0.40

Atom	x (Å)	y (Å)	z (Å)
O1	-1.488	-0.570	0.000
C2	-0.288	-0.760	0.000
C3	0.304	-2.153	0.000
C4	0.691	0.372	0.000
C5	0.304	1.636	0.744
C6	0.304	1.636	-0.744
H7	-0.493	-2.897	0.000
H8	0.940	-2.289	-0.882
H9	0.940	-2.289	0.882
H10	1.741	0.096	0.000
H11	-0.658	1.616	1.246
H12	1.098	2.159	1.268
H13	-0.658	1.616	-1.246
H14	1.098	2.159	-1.268

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2147	2.3917	2.3736	2.9375	2.9375	2.5316	3.1032	3.1032	3.2972	2.6494	3.9670	2.6494	3.9670
C2	1.2147		1.5142	1.4966	2.5771	2.5771	2.1473	2.1507	2.1507	2.2026	2.7079	3.4707	2.7079	3.4707
C3	2.3917	1.5142		2.5547	3.8609	3.8609	1.0905	1.0955	1.0955	2.6690	4.0845	4.5638	4.0845	4.5638
C4	2.3736	1.4966	2.5547		1.5160	1.5160	3.4771	2.8147	2.8147	1.0862	2.2176	2.2281	2.2176	2.2281
C5	2.9375	2.5771	3.8609	1.5160		1.4876	4.6621	4.2952	3.9781	2.2332	1.0855	1.0851	2.2106	2.2247
C6	2.9375	2.5771	3.8609	1.5160	1.4876		4.6621	3.9781	4.2952	2.2332	2.2106	2.2247	1.0855	1.0851
H7	2.5316	2.1473	1.0905	3.4771	4.6621	4.6621		1.7889	1.7889	3.7351	4.6850	5.4498	4.6850	5.4498
H8	3.1032	2.1507	1.0955	2.8147	4.2952	3.9781	1.7889		1.7635	2.6663	4.7255	4.9426	4.2349	4.4674
H9	3.1032	2.1507	1.0955	2.8147	3.9781	4.2952	1.7889	1.7635		2.6663	4.2349	4.4674	4.7255	4.9426
H10	3.2972	2.2026	2.6690	1.0862	2.2332	2.2332	3.7351	2.6663	2.6663		3.1011	2.5051	3.1011	2.5051
H11	2.6494	2.7079	4.0845	2.2176	1.0855	2.2106	4.6850	4.7255	4.2349	3.1011		1.8374	2.4928	3.1139
H12	3.9670	3.4707	4.5638	2.2281	1.0851	2.2247	5.4498	4.9426	4.4674	2.5051	1.8374		3.1139	2.5353
H13	2.6494	2.7079	4.0845	2.2176	2.2106	1.0855	4.6850	4.2349	4.7255	3.1011	2.4928	3.1139		1.8374
H14	3.9670	3.4707	4.5638	2.2281	2.2247	1.0851	5.4498	4.4674	4.9426	2.5051	3.1139	2.5353	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.048	O1	C2	C4	121.852
C2	C3	H7	109.991	C2	C3	H8	109.964
C2	C3	H9	109.964	C2	C4	C5	117.620
C2	C4	C6	117.620	C2	C4	H10	116.131
C3	C2	C4	116.100	C4	C5	C6	60.617
C4	C5	H11	115.966	C4	C5	H12	116.904
C4	C6	C5	60.617	C4	C6	H13	115.966
C4	C6	H14	116.904	C5	C4	C6	58.767
C5	C4	H10	117.271	C5	C6	H13	117.580
C5	C6	H14	118.865	C6	C4	H10	117.271
C6	C5	H11	117.580	C6	C5	H12	118.865
H7	C3	H8	109.839	H7	C3	H9	109.839
H8	C3	H9	107.202	H11	C5	H12	115.660
H13	C6	H14	115.660

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

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

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	-0.476
2	C	0.338
3	C	-0.555
4	C	-0.024
5	C	-0.354
6	C	-0.354
7	H	0.194
8	H	0.179
9	H	0.179
10	H	0.155
11	H	0.192
12	H	0.166
13	H	0.192
14	H	0.166

	x	y	z	Total
	3.108	0.049	0.000	3.109
CHELPG
AIM
ESP

	x	y	z
x	8.582	0.137	0.000
y	0.137	10.081	0.000
z	0.000	0.000	7.449

<r²>	168.497
(<r²>)^1/2	12.981

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

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

States and conformations

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