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	hartrees
Energy at 0K	-191.329218
Energy at 298.15K	-191.332639
HF Energy	-190.718809
Nuclear repulsion energy	101.648375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3662	30.71
2	A'	3279	3087	6.66
3	A'	3192	3005	16.17
4	A'	2085	1963	34.80
5	A'	1555	1464	35.16
6	A'	1460	1375	67.27
7	A'	1320	1242	1.60
8	A'	1222	1150	117.26
9	A'	1005	946	110.98
10	A'	931	876	29.39
11	A'	618	582	19.50
12	A'	206	194	0.74
13	A"	3274	3082	10.61
14	A"	1067	1004	1.70
15	A"	906	853	20.86
16	A"	628	591	0.59
17	A"	401	377	130.93
18	A"	256	241	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	-0.490	0.000
C2	0.000	0.646	0.000
C3	-0.655	1.788	0.000
O4	0.114	-1.755	0.000
H5	1.746	-0.528	0.000
H6	-0.937	2.282	0.923
H7	-0.937	2.282	-0.923
H8	-0.845	-1.661	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3166	2.6334	1.3803	1.0810	3.3326	3.3326	1.9117
C2	1.3166		1.3168	2.4039	2.1039	2.0995	2.0995	2.4569
C3	2.6334	1.3168		3.6259	3.3363	1.0841	1.0841	3.4542
O4	1.3803	2.4039	3.6259		2.0419	4.2731	4.2731	0.9641
H5	1.0810	2.1039	3.3363	2.0419		3.9936	3.9936	2.8283
H6	3.3326	2.0995	1.0841	4.2731	3.9936		1.8456	4.0508
H7	3.3326	2.0995	1.0841	4.2731	3.9936	1.8456		4.0508
H8	1.9117	2.4569	3.4542	0.9641	2.8283	4.0508	4.0508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.481	C1	O4	H8	107.938
C2	C1	O4	126.074	C2	C1	H5	122.385
C2	C3	H6	121.658	C2	C3	H7	121.658
O4	C1	H5	111.541	H6	C3	H7	116.684

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: QCISD/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	0.141
2	C	-0.008
3	C	-0.334
4	O	-0.618
5	H	0.166
6	H	0.149
7	H	0.149
8	H	0.354

<r²>	88.416
(<r²>)^1/2	9.403

All results from a given calculation for C3H4O (allenol)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)