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	hartrees
Energy at 0K	-191.817802
Energy at 298.15K	-191.821889
HF Energy	-191.817802
Nuclear repulsion energy	108.815278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3011	1.46
2	A₁	1985	1908	319.45
3	A₁	1398	1344	4.91
4	A₁	1086	1044	0.11
5	A₁	1007	968	25.57
6	A₁	753	724	5.79
7	A₂	3222	3097	0.00
8	A₂	1151	1106	0.00
9	A₂	591	568	0.00
10	B₁	3235	3109	0.68
11	B₁	1085	1042	0.27
12	B₁	693	666	2.13
13	B₁	320	308	3.96
14	B₂	3132	3010	1.31
15	B₂	1372	1319	7.15
16	B₂	1067	1025	42.64
17	B₂	950	913	91.77
18	B₂	509	489	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.384
O2	0.000	0.000	1.581
C3	0.000	0.780	-0.859
C4	0.000	-0.780	-0.859
H5	0.919	1.288	-1.161
H6	-0.919	1.288	-1.161
H7	-0.919	-1.288	-1.161
H8	0.919	-1.288	-1.161

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.1970	1.4678	1.4678	2.2115	2.2115	2.2115	2.2115
O2	1.1970		2.5621	2.5621	3.1658	3.1658	3.1658	3.1658
C3	1.4678	2.5621		1.5602	1.0925	1.0925	2.2831	2.2831
C4	1.4678	2.5621	1.5602		2.2831	2.2831	1.0925	1.0925
H5	2.2115	3.1658	1.0925	2.2831		1.8381	3.1645	2.5759
H6	2.2115	3.1658	1.0925	2.2831	1.8381		2.5759	3.1645
H7	2.2115	3.1658	2.2831	1.0925	3.1645	2.5759		1.8381
H8	2.2115	3.1658	2.2831	1.0925	2.5759	3.1645	1.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.897	C1	C3	H5	118.745
C1	C3	H6	118.745	C1	C4	C3	57.897
C1	C4	H7	118.745	C1	C4	H8	118.745
O2	C1	C3	147.897	O2	C1	C4	147.897
C3	C1	C4	64.206	C3	C4	H7	117.700
C3	C4	H8	117.700	C4	C3	H5	117.700
C4	C3	H6	117.700	H5	C3	H6	114.543
H7	C4	H8	114.543

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: B1B95/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	C	0.074
2	O	-0.164
3	C	-0.091
4	C	-0.091
5	H	0.068
6	H	0.068
7	H	0.068
8	H	0.068

	x	y	z	Total
	0.000	0.000	-2.606	2.606
CHELPG
AIM
ESP

<r²>	67.289
(<r²>)^1/2	8.203

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)