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	hartrees
Energy at 0K	-190.835960
Energy at 298.15K	-190.839393
Nuclear repulsion energy	101.865609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3620	35.96
2	A'	3111	3077	2.16
3	A'	3024	2991	13.36
4	A'	2063	2040	31.12
5	A'	1449	1433	115.57
6	A'	1337	1322	23.78
7	A'	1283	1269	16.59
8	A'	1159	1146	95.63
9	A'	993	982	81.83
10	A'	864	854	39.34
11	A'	611	604	23.91
12	A'	207	205	1.17
13	A"	3103	3069	3.64
14	A"	967	956	0.09
15	A"	853	844	32.89
16	A"	618	611	2.07
17	A"	477	472	101.15
18	A"	260	257	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.500	0.000
C2	0.000	0.643	0.000
C3	-0.648	1.783	0.000
O4	0.117	-1.746	0.000
H5	1.757	-0.532	0.000
H6	-0.934	2.292	0.940
H7	-0.934	2.292	-0.940
H8	-0.857	-1.641	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3166	2.6278	1.3567	1.1038	3.3462	3.3462	1.8935
C2	1.3166		1.3112	2.3917	2.1137	2.1152	2.1152	2.4395
C3	2.6278	1.3112		3.6107	3.3381	1.1065	1.1065	3.4301
O4	1.3567	2.3917	3.6107		2.0403	4.2766	4.2766	0.9800
H5	1.1038	2.1137	3.3381	2.0403		4.0123	4.0123	2.8398
H6	3.3462	2.1152	1.1065	4.2766	4.0123		1.8801	4.0439
H7	3.3462	2.1152	1.1065	4.2766	4.0123	1.8801		4.0439
H8	1.8935	2.4395	3.4301	0.9800	2.8398	4.0439	4.0439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.849	C1	O4	H8	107.152
C2	C1	O4	126.927	C2	C1	H5	121.443
C2	C3	H6	121.834	C2	C3	H7	121.834
O4	C1	H5	111.630	H6	C3	H7	116.332

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: LSDA/cc-pVDZ

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	-0.162
2	C	0.048
3	C	-0.174
4	O	-0.137
5	H	0.082
6	H	0.088
7	H	0.088
8	H	0.168

	x	y	z	Total
	-1.006	0.380	0.000	1.075
CHELPG
AIM
ESP

	x	y	z
x	4.874	-2.193	0.000
y	-2.193	8.710	0.000
z	0.000	0.000	3.195

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)