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	hartrees
Energy at 0K	-190.783391
Energy at 298.15K	-190.787097
HF Energy	-190.783391
Nuclear repulsion energy	103.286437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4149	3770	68.60
2	A'	3363	3055	4.43
3	A'	3268	2969	13.72
4	A'	2215	2012	32.42
5	A'	1634	1484	88.99
6	A'	1537	1397	66.37
7	A'	1375	1249	6.12
8	A'	1293	1175	163.58
9	A'	1074	976	141.95
10	A'	1060	963	43.71
11	A'	689	626	32.19
12	A'	243	221	0.49
13	A"	3343	3038	5.95
14	A"	1131	1028	4.29
15	A"	1024	930	21.62
16	A"	701	637	3.16
17	A"	394	358	149.26
18	A"	312	283	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	-0.485	0.000
C2	0.000	0.634	0.000
C3	-0.629	1.764	0.000
O4	0.102	-1.727	0.000
H5	1.717	-0.513	0.000
H6	-0.894	2.259	0.918
H7	-0.894	2.259	-0.918
H8	-0.840	-1.675	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.2921	2.5850	1.3555	1.0724	3.2778	3.2778	1.9033
C2	1.2921		1.2930	2.3631	2.0656	2.0696	2.0696	2.4571
C3	2.5850	1.2930		3.5663	3.2699	1.0765	1.0765	3.4453
O4	1.3555	2.3631	3.5663		2.0207	4.2096	4.2096	0.9430
H5	1.0724	2.0656	3.2699	2.0207		3.9181	3.9181	2.8089
H6	3.2778	2.0696	1.0765	4.2096	3.9181		1.8368	4.0400
H7	3.2778	2.0696	1.0765	4.2096	3.9181	1.8368		4.0400
H8	1.9033	2.4571	3.4453	0.9430	2.8089	4.0400	4.0400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.134	C1	O4	H8	110.508
C2	C1	O4	126.372	C2	C1	H5	121.488
C2	C3	H6	121.443	C2	C3	H7	121.443
O4	C1	H5	112.141	H6	C3	H7	117.106

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/TZVP

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	0.058
2	C	-0.087
3	C	-0.233
4	O	-0.380
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.280

	x	y	z	Total
	-0.998	1.004	0.000	1.416
CHELPG
AIM
ESP

	x	y	z
x	5.149	-2.222	0.000
y	-2.222	8.597	0.000
z	0.000	0.000	3.576

<r²>	86.418
(<r²>)^1/2	9.296

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₄O (allenol)