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	hartrees
Energy at 0K	-191.855429
Energy at 298.15K	-191.858949
HF Energy	-191.855429
Nuclear repulsion energy	102.443904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3727	42.31
2	A'	3217	3077	4.97
3	A'	3126	2990	17.50
4	A'	2094	2003	30.68
5	A'	1515	1449	81.15
6	A'	1424	1362	50.81
7	A'	1310	1253	14.26
8	A'	1210	1157	131.16
9	A'	1013	969	108.76
10	A'	937	897	40.68
11	A'	640	612	27.18
12	A'	216	206	0.59
13	A"	3203	3064	7.10
14	A"	1044	998	1.48
15	A"	911	871	26.91
16	A"	640	612	1.79
17	A"	433	415	123.20
18	A"	273	261	4.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.661	-0.482	0.000
C2	0.000	0.645	0.000
C3	-0.675	1.761	0.000
O4	0.131	-1.737	0.000
H5	1.745	-0.506	0.000
H6	-0.942	2.264	0.926
H7	-0.942	2.264	-0.926
H8	-0.825	-1.666	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3069	2.6109	1.3625	1.0840	3.3122	3.3122	1.9000
C2	1.3069		1.3041	2.3862	2.0902	2.0897	2.0897	2.4543
C3	2.6109	1.3041		3.5900	3.3158	1.0875	1.0875	3.4304
O4	1.3625	2.3862	3.5900		2.0298	4.2453	4.2453	0.9588
H5	1.0840	2.0902	3.3158	2.0298		3.9687	3.9687	2.8195
H6	3.3122	2.0897	1.0875	4.2453	3.9687		1.8527	4.0397
H7	3.3122	2.0897	1.0875	4.2453	3.9687	1.8527		4.0397
H8	1.9000	2.4543	3.4304	0.9588	2.8195	4.0397	4.0397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.200	C1	O4	H8	108.627
C2	C1	O4	126.734	C2	C1	H5	121.636
C2	C3	H6	121.535	C2	C3	H7	121.535
O4	C1	H5	111.629	H6	C3	H7	116.818

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: wB97X-D/6-311G**

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	0.039
2	C	-0.136
3	C	-0.250
4	O	-0.334
5	H	0.145
6	H	0.141
7	H	0.141
8	H	0.253

	x	y	z	Total
	-1.000	0.740	0.000	1.244
CHELPG
AIM
ESP

	x	y	z
x	4.909	-2.182	0.000
y	-2.182	8.436	0.000
z	0.000	0.000	3.267

<r²>	87.120
(<r²>)^1/2	9.334

All results from a given calculation for C3H4O (allenol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)