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	hartrees
Energy at 0K	-191.321927
Energy at 298.15K	-191.325363
HF Energy	-190.719224
Nuclear repulsion energy	101.799109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3674	31.07
2	A'	3287	3082	6.65
3	A'	3204	3004	14.05
4	A'	2104	1973	35.75
5	A'	1563	1466	39.70
6	A'	1466	1375	64.12
7	A'	1328	1245	1.46
8	A'	1229	1152	112.29
9	A'	1013	950	113.84
10	A'	939	880	30.33
11	A'	623	584	19.90
12	A'	208	195	0.78
13	A"	3287	3082	9.53
14	A"	1069	1002	1.66
15	A"	914	857	20.34
16	A"	632	593	0.58
17	A"	393	369	133.44
18	A"	263	246	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.489	0.000
C2	0.000	0.645	0.000
C3	-0.652	1.786	0.000
O4	0.112	-1.753	0.000
H5	1.744	-0.527	0.000
H6	-0.933	2.280	0.922
H7	-0.933	2.280	-0.922
H8	-0.846	-1.661	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3142	2.6283	1.3784	1.0807	3.3272	3.3272	1.9109
C2	1.3142		1.3141	2.4003	2.1007	2.0964	2.0964	2.4562
C3	2.6283	1.3141		3.6203	3.3297	1.0834	1.0834	3.4524
O4	1.3784	2.4003	3.6203		2.0407	4.2671	4.2671	0.9628
H5	1.0807	2.1007	3.3297	2.0407		3.9865	3.9865	2.8272
H6	3.3272	2.0964	1.0834	4.2671	3.9865		1.8447	4.0487
H7	3.3272	2.0964	1.0834	4.2671	3.9865	1.8447		4.0487
H8	1.9109	2.4562	3.4524	0.9628	2.8272	4.0487	4.0487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.416	C1	O4	H8	108.106
C2	C1	O4	126.097	C2	C1	H5	122.300
C2	C3	H6	121.647	C2	C3	H7	121.647
O4	C1	H5	111.603	H6	C3	H7	116.706

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: CCD/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	0.140
2	C	-0.005
3	C	-0.335
4	O	-0.617
5	H	0.166
6	H	0.149
7	H	0.149
8	H	0.354

<r²>	88.191
(<r²>)^1/2	9.391

All results from a given calculation for C3H4O (allenol)

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

States and conformations

All results from a given calculation for C₃H₄O (allenol)