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	hartrees
Energy at 0K	-190.810358
Energy at 298.15K	-190.813829
Nuclear repulsion energy	101.179459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3361	7.63
2	A'	3207	3085	4.51
3	A'	3103	2985	16.37
4	A'	2081	2002	24.11
5	A'	1542	1484	13.86
6	A'	1430	1376	54.28
7	A'	1323	1272	1.68
8	A'	1201	1156	92.73
9	A'	954	918	87.90
10	A'	948	912	91.11
11	A'	615	591	21.84
12	A'	205	197	0.73
13	A"	3164	3044	11.32
14	A"	1081	1040	0.02
15	A"	936	900	33.34
16	A"	633	609	0.81
17	A"	452	435	156.20
18	A"	260	250	3.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.469	0.000
C2	0.000	0.659	0.000
C3	-0.667	1.782	0.000
O4	0.135	-1.771	0.000
H5	1.742	-0.508	0.000
H6	-0.958	2.282	0.923
H7	-0.958	2.282	-0.923
H8	-0.859	-1.719	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3072	2.6130	1.4039	1.0835	3.3229	3.3229	1.9665
C2	1.3072		1.3059	2.4344	2.0971	2.0988	2.0988	2.5284
C3	2.6130	1.3059		3.6428	3.3237	1.0898	1.0898	3.5062
O4	1.4039	2.4344	3.6428		2.0449	4.2988	4.2988	0.9950
H5	1.0835	2.0971	3.3237	2.0449		3.9914	3.9914	2.8694
H6	3.3229	2.0988	1.0898	4.2988	3.9914		1.8464	4.1074
H7	3.3229	2.0988	1.0898	4.2988	3.9914	1.8464		4.1074
H8	1.9665	2.5284	3.5062	0.9950	2.8694	4.1074	4.1074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.604	C1	O4	H8	108.924
C2	C1	O4	127.743	C2	C1	H5	122.335
C2	C3	H6	122.094	C2	C3	H7	122.094
O4	C1	H5	109.922	H6	C3	H7	115.810

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/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	-0.066
2	C	0.056
3	C	-0.464
4	O	-0.526
5	H	0.229
6	H	0.207
7	H	0.207
8	H	0.356

	x	y	z	Total
	-1.182	0.773	0.000	1.412
CHELPG
AIM
ESP

	x	y	z
x	4.116	-2.180	0.000
y	-2.180	7.840	0.000
z	0.000	0.000	2.314

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)