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	hartrees
Energy at 0K	-190.744699
Energy at 298.15K	-190.748221
HF Energy	-190.744699
Nuclear repulsion energy	101.541205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3440	17.62
2	A'	3249	3079	3.14
3	A'	3151	2986	10.01
4	A'	2117	2007	20.41
5	A'	1548	1467	23.79
6	A'	1439	1363	55.39
7	A'	1346	1276	0.60
8	A'	1216	1152	107.57
9	A'	979	927	49.10
10	A'	974	924	145.51
11	A'	629	596	25.78
12	A'	206	195	0.73
13	A"	3223	3055	6.76
14	A"	1093	1035	0.00
15	A"	954	904	33.96
16	A"	642	609	2.27
17	A"	460	436	176.54
18	A"	268	254	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	-0.468	0.000
C2	0.000	0.661	0.000
C3	-0.692	1.767	0.000
O4	0.151	-1.757	0.000
H5	1.746	-0.480	0.000
H6	-0.974	2.266	0.925
H7	-0.974	2.266	-0.925
H8	-0.831	-1.759	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3089	2.6137	1.3866	1.0829	3.3186	3.3186	1.9746
C2	1.3089		1.3050	2.4221	2.0854	2.0937	2.0937	2.5588
C3	2.6137	1.3050		3.6233	3.3154	1.0886	1.0886	3.5294
O4	1.3866	2.4221	3.6233		2.0427	4.2787	4.2787	0.9819
H5	1.0829	2.0854	3.3154	2.0427		3.9746	3.9746	2.8766
H6	3.3186	2.0937	1.0886	4.2787	3.9746		1.8507	4.1331
H7	3.3186	2.0937	1.0886	4.2787	3.9746	1.8507		4.1331
H8	1.9746	2.5588	3.5294	0.9819	2.8766	4.1331	4.1331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.409	C1	O4	H8	111.818
C2	C1	O4	127.917	C2	C1	H5	121.063
C2	C3	H6	121.756	C2	C3	H7	121.756
O4	C1	H5	111.020	H6	C3	H7	116.421

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: wB97X-D/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	-0.062
2	C	0.025
3	C	-0.503
4	O	-0.559
5	H	0.257
6	H	0.233
7	H	0.233
8	H	0.377

	x	y	z	Total
	-1.222	0.833	0.000	1.478
CHELPG
AIM
ESP

	x	y	z
x	4.027	-2.201	0.000
y	-2.201	7.652	0.000
z	0.000	0.000	2.297

<r²>	88.348
(<r²>)^1/2	9.399

All results from a given calculation for C3H4O (allenol)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)