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	hartrees
Energy at 0K	-191.830121
Energy at 298.15K	-191.833519
HF Energy	-191.830121
Nuclear repulsion energy	101.783685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3661	26.66
2	A'	3128	3084	5.32
3	A'	3032	2990	28.40
4	A'	2004	1976	30.73
5	A'	1468	1448	46.68
6	A'	1390	1371	51.87
7	A'	1260	1243	3.84
8	A'	1167	1150	117.90
9	A'	962	948	119.76
10	A'	890	877	33.08
11	A'	612	604	19.03
12	A'	207	204	0.55
13	A"	3093	3050	11.79
14	A"	1013	999	1.57
15	A"	864	852	28.36
16	A"	616	608	0.16
17	A"	432	426	94.84
18	A"	246	242	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	-0.484	0.000
C2	0.000	0.648	0.000
C3	-0.659	1.778	0.000
O4	0.121	-1.753	0.000
H5	1.749	-0.518	0.000
H6	-0.948	2.277	0.926
H7	-0.948	2.277	-0.926
H8	-0.843	-1.664	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3114	2.6198	1.3804	1.0865	3.3281	3.3281	1.9134
C2	1.3114		1.3084	2.4040	2.1019	2.1005	2.1005	2.4607
C3	2.6198	1.3084		3.6163	3.3274	1.0911	1.0911	3.4469
O4	1.3804	2.4040	3.6163		2.0435	4.2715	4.2715	0.9680
H5	1.0865	2.1019	3.3274	2.0435		3.9931	3.9931	2.8339
H6	3.3281	2.1005	1.0911	4.2715	3.9931		1.8524	4.0502
H7	3.3281	2.1005	1.0911	4.2715	3.9931	1.8524		4.0502
H8	1.9134	2.4607	3.4469	0.9680	2.8339	4.0502	4.0502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.765	C1	O4	H8	108.661
C2	C1	O4	126.936	C2	C1	H5	121.689
C2	C3	H6	121.845	C2	C3	H7	121.845
O4	C1	H5	111.375	H6	C3	H7	116.298

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B97D3/cc-pVTZ

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	-0.030
2	C	-0.000
3	C	-0.274
4	O	-0.251
5	H	0.124
6	H	0.114
7	H	0.114
8	H	0.203

	x	y	z	Total
	-0.933	0.613	0.000	1.116
CHELPG
AIM
ESP

	x	y	z
x	5.542	-2.120	0.000
y	-2.120	9.316	0.000
z	0.000	0.000	3.920

<r²>	88.142
(<r²>)^1/2	9.388

All results from a given calculation for C3H4O (allenol)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)