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	hartrees
Energy at 0K	-190.009660
Energy at 298.15K	-190.013147
Nuclear repulsion energy	101.189862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3408	10.81
2	A'	3284	3055	4.90
3	A'	3186	2964	9.64
4	A'	2128	1980	17.78
5	A'	1594	1483	12.36
6	A'	1477	1375	52.24
7	A'	1364	1269	5.19
8	A'	1230	1145	80.07
9	A'	1016	945	50.84
10	A'	976	908	136.64
11	A'	634	590	25.73
12	A'	202	188	0.54
13	A"	3251	3025	8.93
14	A"	1134	1055	0.19
15	A"	984	916	24.96
16	A"	658	612	1.17
17	A"	397	369	183.50
18	A"	263	245	4.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	-0.465	0.000
C2	0.000	0.659	0.000
C3	-0.676	1.779	0.000
O4	0.136	-1.770	0.000
H5	1.746	-0.501	0.000
H6	-0.969	2.274	0.920
H7	-0.969	2.274	-0.920
H8	-0.846	-1.728	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3071	2.6149	1.4087	1.0797	3.3200	3.3200	1.9706
C2	1.3071		1.3078	2.4327	2.0962	2.0958	2.0958	2.5321
C3	2.6149	1.3078		3.6403	3.3258	1.0853	1.0853	3.5106
O4	1.4087	2.4327	3.6403		2.0502	4.2915	4.2915	0.9829
H5	1.0797	2.0962	3.3258	2.0502		3.9892	3.9892	2.8678
H6	3.3200	2.0958	1.0853	4.2915	3.9892		1.8410	4.1075
H7	3.3200	2.0958	1.0853	4.2915	3.9892	1.8410		4.1075
H8	1.9706	2.5321	3.5106	0.9829	2.8678	4.1075	4.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.579	C1	O4	H8	109.680
C2	C1	O4	127.172	C2	C1	H5	122.577
C2	C3	H6	121.991	C2	C3	H7	121.991
O4	C1	H5	110.250	H6	C3	H7	116.015

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: CID/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	0.086
2	C	-0.140
3	C	-0.414
4	O	-0.661
5	H	0.263
6	H	0.235
7	H	0.235
8	H	0.394

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)