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	hartrees
Energy at 0K	-191.209383
Energy at 298.15K	-191.212954
HF Energy	-190.708230
Nuclear repulsion energy	102.355910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3609	44.04
2	A'	3331	3077	5.34
3	A'	3243	2996	12.23
4	A'	2175	2009	35.05
5	A'	1594	1473	64.94
6	A'	1497	1383	64.40
7	A'	1358	1254	2.22
8	A'	1264	1168	127.81
9	A'	1051	971	124.44
10	A'	988	912	38.76
11	A'	653	603	22.47
12	A'	224	207	0.90
13	A"	3319	3066	8.05
14	A"	1095	1011	1.20
15	A"	959	886	20.88
16	A"	663	612	1.85
17	A"	413	381	148.17
18	A"	291	269	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.485	0.000
C2	0.000	0.641	0.000
C3	-0.649	1.773	0.000
O4	0.114	-1.741	0.000
H5	1.738	-0.523	0.000
H6	-0.931	2.269	0.921
H7	-0.931	2.269	-0.921
H8	-0.846	-1.662	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3050	2.6096	1.3694	1.0797	3.3103	3.3103	1.9102
C2	1.3050		1.3046	2.3855	2.0917	2.0886	2.0886	2.4535
C3	2.6096	1.3046		3.5963	3.3118	1.0831	1.0831	3.4403
O4	1.3694	2.3855	3.5963		2.0304	4.2449	4.2449	0.9632
H5	1.0797	2.0917	3.3118	2.0304		3.9701	3.9701	2.8237
H6	3.3103	2.0886	1.0831	4.2449	3.9701		1.8420	4.0375
H7	3.3103	2.0886	1.0831	4.2449	3.9701	1.8420		4.0375
H8	1.9102	2.4535	3.4403	0.9632	2.8237	4.0375	4.0375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.512	C1	O4	H8	108.700
C2	C1	O4	126.227	C2	C1	H5	122.319
C2	C3	H6	121.754	C2	C3	H7	121.754
O4	C1	H5	111.454	H6	C3	H7	116.492

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: CID/6-31G*

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	0.074
2	C	0.048
3	C	-0.471
4	O	-0.712
5	H	0.213
6	H	0.196
7	H	0.196
8	H	0.454

<r²>	87.355
(<r²>)^1/2	9.346

All results from a given calculation for C3H4O (allenol)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)