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	hartrees
Energy at 0K	-191.034549
Energy at 298.15K	-191.037893
HF Energy	-190.658357
Nuclear repulsion energy	99.144886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3509	28.11
2	A'	3255	3135	6.21
3	A'	3121	3006	16.34
4	A'	1987	1914	24.71
5	A'	1520	1464	11.24
6	A'	1399	1348	46.04
7	A'	1258	1212	2.25
8	A'	1150	1108	106.47
9	A'	946	911	89.14
10	A'	912	878	122.48
11	A'	586	565	23.91
12	A'	204	196	0.32
13	A"	3217	3099	14.97
14	A"	1063	1024	0.29
15	A"	904	871	40.98
16	A"	614	591	0.00
17	A"	401	386	193.67
18	A"	252	243	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	-0.486	0.000
C2	0.000	0.667	0.000
C3	-0.668	1.834	0.000
O4	0.113	-1.804	0.000
H5	1.771	-0.553	0.000
H6	-0.950	2.333	0.935
H7	-0.950	2.333	-0.935
H8	-0.873	-1.770	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3407	2.6846	1.4367	1.0887	3.3891	3.3891	2.0182
C2	1.3407		1.3439	2.4738	2.1507	2.1328	2.1328	2.5887
C3	2.6846	1.3439		3.7204	3.4122	1.0964	1.0964	3.6095
O4	1.4367	2.4738	3.7204		2.0767	4.3719	4.3719	0.9861
H5	1.0887	2.1507	3.4122	2.0767		4.0747	4.0747	2.9100
H6	3.3891	2.1328	1.0964	4.3719	4.0747		1.8693	4.2083
H7	3.3891	2.1328	1.0964	4.3719	4.0747	1.8693		4.2083
H8	2.0182	2.5887	3.6095	0.9861	2.9100	4.2083	4.2083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.100	C1	O4	H8	111.456
C2	C1	O4	125.883	C2	C1	H5	124.245
C2	C3	H6	121.516	C2	C3	H7	121.516
O4	C1	H5	109.872	H6	C3	H7	116.967

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: MP2/LANL2DZ

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	0.033
2	C	-0.065
3	C	-0.400
4	O	-0.618
5	H	0.232
6	H	0.207
7	H	0.207
8	H	0.404

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)