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	hartrees
Energy at 0K	-189.777662
Energy at 298.15K	-189.781100
Nuclear repulsion energy	101.412310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3344	10.33
2	A'	3121	3065	1.70
3	A'	3024	2970	11.88
4	A'	2071	2033	25.03
5	A'	1483	1456	27.58
6	A'	1378	1353	44.94
7	A'	1315	1291	0.44
8	A'	1189	1168	107.39
9	A'	955	938	108.15
10	A'	914	897	58.12
11	A'	608	597	24.95
12	A'	196	193	1.06
13	A"	3088	3032	6.59
14	A"	1032	1013	0.59
15	A"	906	890	44.08
16	A"	625	614	2.28
17	A"	490	481	152.12
18	A"	249	244	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	-0.479	0.000
C2	0.000	0.655	0.000
C3	-0.660	1.780	0.000
O4	0.134	-1.762	0.000
H5	1.746	-0.512	0.000
H6	-0.952	2.289	0.931
H7	-0.952	2.289	-0.931
H8	-0.869	-1.705	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3084	2.6124	1.3836	1.0948	3.3320	3.3320	1.9530
C2	1.3084		1.3041	2.4211	2.1007	2.1077	2.1077	2.5146
C3	2.6124	1.3041		3.6301	3.3235	1.1004	1.1004	3.4908
O4	1.3836	2.4211	3.6301		2.0398	4.2964	4.2964	1.0046
H5	1.0948	2.1007	3.3235	2.0398		3.9995	3.9995	2.8740
H6	3.3320	2.1077	1.1004	4.2964	3.9995		1.8617	4.1015
H7	3.3320	2.1077	1.1004	4.2964	3.9995	1.8617		4.1015
H8	1.9530	2.5146	3.4908	1.0046	2.8740	4.1015	4.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.485	C1	O4	H8	108.688
C2	C1	O4	128.133	C2	C1	H5	121.631
C2	C3	H6	122.229	C2	C3	H7	122.229
O4	C1	H5	110.236	H6	C3	H7	115.538

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: LSDA/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	-0.152
2	C	0.111
3	C	-0.539
4	O	-0.490
5	H	0.250
6	H	0.226
7	H	0.226
8	H	0.368

	x	y	z	Total
	-1.264	0.534	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	4.172	-2.122	0.000
y	-2.122	7.972	0.000
z	0.000	0.000	2.395

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)