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	hartrees
Energy at 0K	-35.261301
Energy at 298.15K	-35.264760
Nuclear repulsion energy	54.506077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3648	22.65
2	A'	3182	3085	7.14
3	A'	3078	2984	28.16
4	A'	2011	1950	38.55
5	A'	1497	1451	51.59
6	A'	1417	1374	66.31
7	A'	1270	1232	3.47
8	A'	1183	1147	143.25
9	A'	980	950	125.20
10	A'	903	876	40.75
11	A'	618	599	22.74
12	A'	224	217	0.73
13	A"	3149	3053	15.15
14	A"	1036	1004	1.68
15	A"	883	856	30.89
16	A"	621	602	0.30
17	A"	413	400	123.36
18	A"	284	276	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.665	-0.490	0.000
C2	0.000	0.649	0.000
C3	-0.653	1.795	0.000
O4	0.113	-1.765	0.000
H5	1.753	-0.532	0.000
H6	-0.936	2.296	0.929
H7	-0.936	2.296	-0.929
H8	-0.855	-1.670	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3192	2.6378	1.3897	1.0884	3.3453	3.3453	1.9245
C2	1.3192		1.3186	2.4168	2.1139	2.1101	2.1101	2.4718
C3	2.6378	1.3186		3.6412	3.3471	1.0931	1.0931	3.4708
O4	1.3897	2.4168	3.6412		2.0520	4.2961	4.2961	0.9720
H5	1.0884	2.1139	3.3471	2.0520		4.0119	4.0119	2.8453
H6	3.3453	2.1101	1.0931	4.2961	4.0119		1.8581	4.0744
H7	3.3453	2.1101	1.0931	4.2961	4.0119	1.8581		4.0744
H8	1.9245	2.4718	3.4708	0.9720	2.8453	4.0744	4.0744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.391	C1	O4	H8	107.840
C2	C1	O4	126.272	C2	C1	H5	122.509
C2	C3	H6	121.795	C2	C3	H7	121.795
O4	C1	H5	111.219	H6	C3	H7	116.410

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/CEP-121G*

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	-0.265
2	C	0.512
3	C	-0.693
4	O	-0.486
5	H	0.180
6	H	0.174
7	H	0.174
8	H	0.404

	x	y	z	Total
	-1.019	0.871	0.000	1.341
CHELPG
AIM
ESP

	x	y	z
x	5.193	-2.301	0.000
y	-2.301	9.154	0.000
z	0.000	0.000	3.527

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)