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	hartrees
Energy at 0K	-189.777662
Energy at 298.15K	-189.781110
Nuclear repulsion energy	101.412310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3349	10.33
2	A'	3121	3070	1.70
3	A'	3024	2975	11.88
4	A'	2071	2037	25.03
5	A'	1483	1459	27.58
6	A'	1378	1355	44.94
7	A'	1315	1293	0.44
8	A'	1189	1170	107.39
9	A'	955	939	108.15
10	A'	914	899	58.12
11	A'	608	598	24.95
12	A'	196	193	1.06
13	A"	3088	3037	6.59
14	A"	1032	1015	0.59
15	A"	906	891	44.08
16	A"	625	615	2.28
17	A"	490	482	152.12
18	A"	249	245	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)