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	hartrees
Energy at 0K	-190.059307
Energy at 298.15K	-190.062658
HF Energy	-189.647794
Nuclear repulsion energy	100.430342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3439	4.43
2	A'	3203	3115	5.81
3	A'	3107	3021	10.66
4	A'	2044	1987	17.36
5	A'	1558	1515	7.31
6	A'	1447	1407	42.06
7	A'	1342	1305	7.06
8	A'	1189	1157	66.05
9	A'	966	940	54.71
10	A'	937	911	106.58
11	A'	607	590	22.95
12	A'	186	181	0.44
13	A"	3171	3083	10.28
14	A"	1106	1075	0.13
15	A"	938	912	25.72
16	A"	627	609	0.32
17	A"	382	372	168.59
18	A"	235	228	4.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.677	-0.465	0.000
C2	0.000	0.665	0.000
C3	-0.694	1.787	0.000
O4	0.146	-1.782	0.000
H5	1.762	-0.502	0.000
H6	-0.993	2.283	0.925
H7	-0.993	2.283	-0.925
H8	-0.844	-1.727	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3174	2.6365	1.4200	1.0859	3.3461	3.3461	1.9762
C2	1.3174		1.3191	2.4517	2.1134	2.1117	2.1117	2.5368
C3	2.6365	1.3191		3.6668	3.3569	1.0916	1.0916	3.5176
O4	1.4200	2.4517	3.6668		2.0621	4.3219	4.3219	0.9913
H5	1.0859	2.1134	3.3569	2.0621		4.0250	4.0250	2.8798
H6	3.3461	2.1117	1.0916	4.3219	4.0250		1.8505	4.1182
H7	3.3461	2.1117	1.0916	4.3219	4.0250	1.8505		4.1182
H8	1.9762	2.5368	3.5176	0.9913	2.8798	4.1182	4.1182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.196	C1	O4	H8	108.774
C2	C1	O4	127.132	C2	C1	H5	122.834
C2	C3	H6	122.043	C2	C3	H7	122.043
O4	C1	H5	110.034	H6	C3	H7	115.910

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: CCD/3-21G

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	0.081
2	C	-0.144
3	C	-0.410
4	O	-0.653
5	H	0.263
6	H	0.235
7	H	0.235
8	H	0.393

<r²>	90.328
(<r²>)^1/2	9.504

All results from a given calculation for C3H4O (allenol)

using model chemistry: CCD/3-21G

States and conformations

All results from a given calculation for C₃H₄O (allenol)