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	hartrees
Energy at 0K	-191.747079
Energy at 298.15K	-191.750477
HF Energy	-191.747079
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3571	17.48
2	A'	3149	3087	9.27
3	A'	3047	2987	34.01
4	A'	2025	1985	37.54
5	A'	1496	1466	39.56
6	A'	1414	1386	62.43
7	A'	1279	1254	2.71
8	A'	1184	1161	122.19
9	A'	975	956	109.70
10	A'	881	864	36.27
11	A'	612	600	15.87
12	A'	207	203	0.98
13	A"	3105	3045	19.30
14	A"	1027	1007	0.50
15	A"	865	848	28.48
16	A"	610	598	0.42
17	A"	458	449	113.48
18	A"	253	248	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	-0.487	0.000
C2	0.000	0.651	0.000
C3	-0.666	1.785	0.000
O4	0.126	-1.759	0.000
H5	1.756	-0.531	0.000
H6	-0.959	2.289	0.928
H7	-0.959	2.289	-0.928
H8	-0.845	-1.663	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3183	2.6333	1.3823	1.0906	3.3478	3.3478	1.9148
C2	1.3183		1.3150	2.4134	2.1161	2.1130	2.1130	2.4632
C3	2.6333	1.3150		3.6314	3.3503	1.0961	1.0961	3.4522
O4	1.3823	2.4134	3.6314		2.0411	4.2929	4.2929	0.9758
H5	1.0906	2.1161	3.3503	2.0411		4.0224	4.0224	2.8366
H6	3.3478	2.1130	1.0961	4.2929	4.0224		1.8560	4.0613
H7	3.3478	2.1130	1.0961	4.2929	4.0224	1.8560		4.0613
H8	1.9148	2.4632	3.4522	0.9758	2.8366	4.0613	4.0613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.598	C1	O4	H8	108.114
C2	C1	O4	127.171	C2	C1	H5	122.052
C2	C3	H6	122.041	C2	C3	H7	122.041
O4	C1	H5	110.777	H6	C3	H7	115.909

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B97D3/6-31G*

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	-0.085
2	C	0.253
3	C	-0.515
4	O	-0.553
5	H	0.170
6	H	0.165
7	H	0.165
8	H	0.399

	x	y	z	Total
	-1.004	0.634	0.000	1.187
CHELPG
AIM
ESP

	x	y	z
x	4.587	-2.256	0.000
y	-2.256	8.460	0.000
z	0.000	0.000	2.941

<r²>	88.511
(<r²>)^1/2	9.408

All results from a given calculation for C3H4O (allenol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)