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	hartrees
Energy at 0K	-191.890064
Energy at 298.15K	-191.894181
HF Energy	-191.890064
Nuclear repulsion energy	109.222608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3011	1.23
2	A₁	1970	1884	370.24
3	A₁	1446	1383	3.80
4	A₁	1059	1013	3.73
5	A₁	1017	973	19.84
6	A₁	730	698	4.60
7	A₂	3230	3090	0.00
8	A₂	1172	1121	0.00
9	A₂	638	611	0.00
10	B₁	3242	3101	1.46
11	B₁	1110	1062	0.12
12	B₁	715	684	0.96
13	B₁	307	294	4.59
14	B₂	3146	3009	1.91
15	B₂	1427	1365	7.38
16	B₂	1071	1024	15.35
17	B₂	958	916	102.00
18	B₂	509	487	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
O2	0.000	0.000	1.678
C3	0.000	0.802	-0.841
C4	0.000	-0.802	-0.841
H5	0.808	0.725	-1.447
H6	-0.808	0.725	-1.447
H7	-0.808	-0.725	-1.447
H8	0.808	-0.725	-1.447

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2687	1.4853	1.4853	2.1504	2.1504	2.1504	2.1504
O2	1.2687		2.6436	2.6436	3.3081	3.3081	3.3081	3.3081
C3	1.4853	2.6436		1.6032	1.0129	1.0129	1.8306	1.8306
C4	1.4853	2.6436	1.6032		1.8306	1.8306	1.0129	1.0129
H5	2.1504	3.3081	1.0129	1.8306		1.6163	2.1716	1.4503
H6	2.1504	3.3081	1.0129	1.8306	1.6163		1.4503	2.1716
H7	2.1504	3.3081	1.8306	1.0129	2.1716	1.4503		1.6163
H8	2.1504	3.3081	1.8306	1.0129	1.4503	2.1716	1.6163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.336	C1	C3	H5	117.565
C1	C3	H6	117.565	C1	C4	C3	57.336
C1	C4	H7	117.565	C1	C4	H8	117.565
O2	C1	C3	147.336	O2	C1	C4	147.336
C3	C1	C4	65.329	C3	C4	H7	85.670
C3	C4	H8	85.670	C4	C3	H5	85.670
C4	C3	H6	85.670	H5	C3	H6	105.853
H7	C4	H8	105.853

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	C	0.380
2	O	-0.597
3	C	-0.491
4	C	-0.491
5	H	0.300
6	H	0.300
7	H	0.300
8	H	0.300

	x	y	z	Total
	0.000	0.000	-3.021	3.021
CHELPG
AIM
ESP

<r²>	67.111
(<r²>)^1/2	8.192

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)