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	hartrees
Energy at 0K	-190.843941
Energy at 298.15K	-190.847383
Nuclear repulsion energy	102.423557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3647	35.46
2	A'	3112	3062	2.58
3	A'	3033	2984	13.32
4	A'	2067	2034	31.08
5	A'	1459	1436	90.05
6	A'	1355	1333	36.89
7	A'	1289	1268	12.27
8	A'	1168	1149	99.30
9	A'	991	975	83.46
10	A'	879	865	37.19
11	A'	617	607	21.12
12	A'	206	202	1.18
13	A"	3100	3050	3.88
14	A"	983	967	0.23
15	A"	862	849	26.45
16	A"	624	614	1.36
17	A"	467	460	100.60
18	A"	265	260	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	-0.490	0.000
C2	0.000	0.641	0.000
C3	-0.655	1.766	0.000
O4	0.124	-1.735	0.000
H5	1.751	-0.520	0.000
H6	-0.948	2.272	0.930
H7	-0.948	2.272	-0.930
H8	-0.846	-1.644	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3074	2.6091	1.3543	1.0957	3.3268	3.3268	1.8940
C2	1.3074		1.3017	2.3794	2.1009	2.1036	2.1036	2.4363
C3	2.6091	1.3017		3.5865	3.3188	1.0988	1.0988	3.4146
O4	1.3543	2.3794	3.5865		2.0315	4.2513	4.2513	0.9741
H5	1.0957	2.1009	3.3188	2.0315		3.9933	3.9933	2.8302
H6	3.3268	2.1036	1.0988	4.2513	3.9933		1.8600	4.0260
H7	3.3268	2.1036	1.0988	4.2513	3.9933	1.8600		4.0260
H8	1.8940	2.4363	3.4146	0.9741	2.8302	4.0260	4.0260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.878	C1	O4	H8	107.746
C2	C1	O4	126.744	C2	C1	H5	121.667
C2	C3	H6	122.176	C2	C3	H7	122.176
O4	C1	H5	111.589	H6	C3	H7	115.647

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.186
2	C	0.286
3	C	-0.560
4	O	-0.345
5	H	0.163
6	H	0.160
7	H	0.160
8	H	0.322

	x	y	z	Total
	-0.982	0.439	0.000	1.076
CHELPG
AIM
ESP

	x	y	z
x	4.952	-2.097	0.000
y	-2.097	8.582	0.000
z	0.000	0.000	3.426

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O (allenol)