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	hartrees
Energy at 0K	-190.735675
Energy at 298.15K	-190.739156
Nuclear repulsion energy	101.261745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3399	12.14
2	A'	3215	3084	3.70
3	A'	3111	2985	14.54
4	A'	2088	2003	22.77
5	A'	1533	1471	18.30
6	A'	1427	1369	52.60
7	A'	1328	1274	0.80
8	A'	1205	1156	100.74
9	A'	957	918	160.63
10	A'	953	915	24.71
11	A'	616	591	23.82
12	A'	205	196	0.73
13	A"	3177	3048	9.27
14	A"	1076	1032	0.00
15	A"	938	900	36.80
16	A"	635	610	1.10
17	A"	458	440	164.95
18	A"	261	250	4.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.475	0.000
C2	0.000	0.657	0.000
C3	-0.656	1.787	0.000
O4	0.127	-1.770	0.000
H5	1.738	-0.512	0.000
H6	-0.942	2.289	0.925
H7	-0.942	2.289	-0.925
H8	-0.864	-1.716	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3081	2.6141	1.3986	1.0843	3.3229	3.3229	1.9609
C2	1.3081		1.3061	2.4313	2.0951	2.0984	2.0984	2.5261
C3	2.6141	1.3061		3.6426	3.3193	1.0905	1.0905	3.5096
O4	1.3986	2.4313	3.6426		2.0441	4.2982	4.2982	0.9921
H5	1.0843	2.0951	3.3193	2.0441		3.9853	3.9853	2.8669
H6	3.3229	2.0984	1.0905	4.2982	3.9853		1.8502	4.1114
H7	3.3229	2.0984	1.0905	4.2982	3.9853	1.8502		4.1114
H8	1.9609	2.5261	3.5096	0.9921	2.8669	4.1114	4.1114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.883	C1	O4	H8	109.031
C2	C1	O4	127.827	C2	C1	H5	121.987
C2	C3	H6	121.970	C2	C3	H7	121.970
O4	C1	H5	110.186	H6	C3	H7	116.057

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3PW91/3-21G*

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	-0.081
2	C	0.042
3	C	-0.506
4	O	-0.541
5	H	0.255
6	H	0.230
7	H	0.230
8	H	0.372

	x	y	z	Total
	-1.208	0.777	0.000	1.436
CHELPG
AIM
ESP

	x	y	z
x	4.059	-2.161	0.000
y	-2.161	7.837	0.000
z	0.000	0.000	2.323

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)