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	hartrees
Energy at 0K	-191.827640
Energy at 298.15K	-191.831021
HF Energy	-191.827640
Nuclear repulsion energy	101.677956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3659	26.31
2	A'	3135	3090	4.79
3	A'	3034	2991	27.11
4	A'	2008	1979	31.36
5	A'	1470	1449	45.17
6	A'	1393	1373	44.77
7	A'	1252	1234	4.41
8	A'	1168	1151	123.55
9	A'	959	946	132.93
10	A'	891	878	37.03
11	A'	611	602	21.25
12	A'	206	203	0.54
13	A"	3096	3052	10.58
14	A"	1013	999	0.99
15	A"	865	853	32.32
16	A"	613	604	0.03
17	A"	428	422	105.84
18	A"	243	239	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.661	-0.485	0.000
C2	0.000	0.648	0.000
C3	-0.653	1.783	0.000
O4	0.117	-1.756	0.000
H5	1.747	-0.524	0.000
H6	-0.940	2.284	0.927
H7	-0.940	2.284	-0.927
H8	-0.849	-1.671	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3118	2.6210	1.3824	1.0871	3.3301	3.3301	1.9198
C2	1.3118		1.3093	2.4070	2.1042	2.1022	2.1022	2.4698
C3	2.6210	1.3093		3.6216	3.3296	1.0923	1.0923	3.4596
O4	1.3824	2.4070	3.6216		2.0431	4.2778	4.2778	0.9693
H5	1.0871	2.1042	3.3296	2.0431		3.9959	3.9959	2.8379
H6	3.3301	2.1022	1.0923	4.2778	3.9959		1.8545	4.0637
H7	3.3301	2.1022	1.0923	4.2778	3.9959	1.8545		4.0637
H8	1.9198	2.4698	3.4596	0.9693	2.8379	4.0637	4.0637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.691	C1	O4	H8	108.150
C2	C1	O4	126.589	C2	C1	H5	122.327
C2	C3	H6	121.909	C2	C3	H7	121.909
O4	C1	H5	111.085	H6	C3	H7	116.181

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B97D3/TZVP

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	-0.047
2	C	0.005
3	C	-0.307
4	O	-0.301
5	H	0.129
6	H	0.129
7	H	0.129
8	H	0.263

	x	y	z	Total
	-1.008	0.794	0.000	1.283
CHELPG
AIM
ESP

	x	y	z
x	5.482	-2.167	0.000
y	-2.167	9.386	0.000
z	0.000	0.000	3.853

<r²>	88.490
(<r²>)^1/2	9.407

All results from a given calculation for C3H4O (allenol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₄O (allenol)