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	hartrees
Energy at 0K	-191.658408
Energy at 298.15K	-191.661889
HF Energy	-191.473535
Nuclear repulsion energy	101.798175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3560	30.52
2	A'	3248	3083	5.65
3	A'	3154	2993	18.81
4	A'	2075	1970	39.06
5	A'	1541	1463	39.68
6	A'	1452	1378	67.81
7	A'	1311	1245	2.11
8	A'	1218	1156	130.89
9	A'	1004	953	113.20
10	A'	931	883	35.81
11	A'	627	596	18.63
12	A'	214	203	1.02
13	A"	3223	3059	10.64
14	A"	1062	1008	0.71
15	A"	910	863	24.66
16	A"	634	602	0.79
17	A"	440	418	128.50
18	A"	270	256	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	-0.491	0.000
C2	0.000	0.648	0.000
C3	-0.655	1.786	0.000
O4	0.121	-1.753	0.000
H5	1.743	-0.529	0.000
H6	-0.944	2.284	0.924
H7	-0.944	2.284	-0.924
H8	-0.845	-1.675	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3151	2.6280	1.3719	1.0851	3.3346	3.3346	1.9137
C2	1.3151		1.3129	2.4038	2.1032	2.1028	2.1028	2.4718
C3	2.6280	1.3129		3.6227	3.3330	1.0888	1.0888	3.4661
O4	1.3719	2.4038	3.6227		2.0315	4.2760	4.2760	0.9687
H5	1.0851	2.1032	3.3330	2.0315		3.9985	3.9985	2.8297
H6	3.3346	2.1028	1.0888	4.2760	3.9985		1.8479	4.0668
H7	3.3346	2.1028	1.0888	4.2760	3.9985	1.8479		4.0668
H8	1.9137	2.4718	3.4661	0.9687	2.8297	4.0668	4.0668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.878	C1	O4	H8	108.460
C2	C1	O4	126.898	C2	C1	H5	122.091
C2	C3	H6	121.942	C2	C3	H7	121.942
O4	C1	H5	111.011	H6	C3	H7	116.115

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B2PLYP/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	-0.007
2	C	0.162
3	C	-0.489
4	O	-0.636
5	H	0.188
6	H	0.178
7	H	0.178
8	H	0.425

	x	y	z
x	4.429	-2.188	0.000
y	-2.188	8.080	0.000
z	0.000	0.000	2.853

<r²>	88.042
(<r²>)^1/2	9.383

All results from a given calculation for C3H4O (allenol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)