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	hartrees
Energy at 0K	-267.058584
Energy at 298.15K	-267.066776
HF Energy	-267.058584
Nuclear repulsion energy	225.197955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3162	2.56
2	A'	3516	3111	0.47
3	A'	3478	3078	0.78
4	A'	3418	3025	2.25
5	A'	3322	2940	1.59
6	A'	1859	1645	24.72
7	A'	1661	1470	6.43
8	A'	1626	1439	6.27
9	A'	1532	1356	8.99
10	A'	1483	1313	38.04
11	A'	1317	1166	2.27
12	A'	1232	1091	89.25
13	A'	1211	1072	16.58
14	A'	1169	1035	10.57
15	A'	1059	937	22.18
16	A'	1008	892	0.20
17	A'	847	749	0.94
18	A'	778	689	1.09
19	A'	580	513	6.29
20	A'	363	321	1.18
21	A'	207	184	1.35
22	A"	3566	3156	0.01
23	A"	3488	3087	0.01
24	A"	3411	3019	4.40
25	A"	1663	1472	5.98
26	A"	1584	1402	1.15
27	A"	1294	1146	0.05
28	A"	1234	1092	0.96
29	A"	1207	1069	1.68
30	A"	1115	987	3.19
31	A"	1017	900	2.55
32	A"	897	794	1.28
33	A"	596	527	0.11
34	A"	244	216	0.00
35	A"	152	135	0.04
36	A"	34	30	0.75

Atom	x (Å)	y (Å)	z (Å)
O1	-1.555	-0.592	0.000
C2	-0.317	-0.778	0.000
C3	0.331	-2.194	0.000
C4	0.695	0.385	0.000
C5	0.331	1.668	0.757
C6	0.331	1.668	-0.757
H7	-0.447	-2.970	0.000
H8	0.966	-2.317	-0.891
H9	0.966	-2.317	0.891
H10	1.750	0.089	0.000
H11	-0.641	1.681	1.261
H12	1.133	2.196	1.284
H13	-0.641	1.681	-1.261
H14	1.133	2.196	-1.284

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2516	2.4753	2.4527	3.0390	3.0390	2.6242	3.1823	3.1823	3.3741	2.7555	4.0791	2.7555	4.0791
C2	1.2516		1.5580	1.5419	2.6411	2.6411	2.1962	2.1932	2.1932	2.2415	2.7828	3.5484	2.7828	3.5484
C3	2.4753	1.5580		2.6053	3.9358	3.9358	1.0986	1.1008	1.1008	2.6880	4.1903	4.6435	4.1903	4.6435
C4	2.4527	1.5419	2.6053		1.5329	1.5329	3.5445	2.8585	2.8585	1.0960	2.2482	2.2619	2.2482	2.2619
C5	3.0390	2.6411	3.9358	1.5329		1.5136	4.7635	4.3587	4.0376	2.2537	1.0953	1.0947	2.2400	2.2547
C6	3.0390	2.6411	3.9358	1.5329	1.5136		4.7635	4.0376	4.3587	2.2537	2.2400	2.2547	1.0953	1.0947
H7	2.6242	2.1962	1.0986	3.5445	4.7635	4.7635		1.7934	1.7934	3.7659	4.8236	5.5522	4.8236	5.5522
H8	3.1823	2.1932	1.1008	2.8585	4.3587	4.0376	1.7934		1.7817	2.6826	4.8169	5.0120	4.3253	4.5328
H9	3.1823	2.1932	1.1008	2.8585	4.0376	4.3587	1.7934	1.7817		2.6826	4.3253	4.5328	4.8169	5.0120
H10	3.3741	2.2415	2.6880	1.0960	2.2537	2.2537	3.7659	2.6826	2.6826		3.1373	2.5430	3.1373	2.5430
H11	2.7555	2.7828	4.1903	2.2482	1.0953	2.2400	4.8236	4.8169	4.3253	3.1373		1.8468	2.5225	3.1442
H12	4.0791	3.5484	4.6435	2.2619	1.0947	2.2547	5.5522	5.0120	4.5328	2.5430	1.8468		3.1442	2.5671
H13	2.7555	2.7828	4.1903	2.2482	2.2400	1.0953	4.8236	4.3253	4.8169	3.1373	2.5225	3.1442		1.8468
H14	4.0791	3.5484	4.6435	2.2619	2.2547	1.0947	5.5522	4.5328	5.0120	2.5430	3.1442	2.5671	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.161	O1	C2	C4	122.464
C2	C3	H7	110.323	C2	C3	H8	109.966
C2	C3	H9	109.966	C2	C4	C5	118.395
C2	C4	C6	118.395	C2	C4	H10	115.322
C3	C2	C4	114.375	C4	C5	C6	60.417
C4	C5	H11	116.629	C4	C5	H12	117.849
C4	C6	C5	60.417	C4	C6	H13	116.629
C4	C6	H14	117.849	C5	C4	C6	59.166
C5	C4	H10	117.049	C5	C6	H13	117.426
C5	C6	H14	118.765	C6	C4	H10	117.049
C6	C5	H11	117.426	C6	C5	H12	118.765
H7	C3	H8	109.250	H7	C3	H9	109.250
H8	C3	H9	108.047	H11	C5	H12	114.978
H13	C6	H14	114.978

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

using model chemistry: B3PW91/STO-3G

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	-0.188
2	C	0.157
3	C	-0.253
4	C	-0.110
5	C	-0.166
6	C	-0.166
7	H	0.090
8	H	0.089
9	H	0.089
10	H	0.086
11	H	0.096
12	H	0.090
13	H	0.096
14	H	0.090

	x	y	z	Total
	1.742	-0.032	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	4.491	0.176	0.000
y	0.176	5.042	0.000
z	0.000	0.000	3.302

<r²>	173.948
(<r²>)^1/2	13.189

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

using model chemistry: B3PW91/STO-3G

States and conformations

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