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	hartrees
Energy at 0K	-191.817528
Energy at 298.15K	-191.821021
HF Energy	-191.817528
Nuclear repulsion energy	102.112801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3715	46.52
2	A'	3248	3094	3.26
3	A'	3153	3003	15.17
4	A'	2099	1999	30.70
5	A'	1521	1449	73.51
6	A'	1421	1354	62.96
7	A'	1294	1233	21.90
8	A'	1207	1150	125.37
9	A'	1015	967	120.24
10	A'	939	895	47.37
11	A'	636	606	28.98
12	A'	215	205	0.51
13	A"	3233	3080	4.83
14	A"	1048	998	1.63
15	A"	903	861	29.70
16	A"	634	604	0.95
17	A"	407	388	134.74
18	A"	278	264	4.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.488	0.000
C2	0.000	0.645	0.000
C3	-0.662	1.776	0.000
O4	0.120	-1.744	0.000
H5	1.745	-0.518	0.000
H6	-0.928	2.281	0.927
H7	-0.928	2.281	-0.927
H8	-0.840	-1.687	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3120	2.6221	1.3669	1.0854	3.3241	3.3241	1.9205
C2	1.3120		1.3101	2.3923	2.0976	2.0964	2.0964	2.4787
C3	2.6221	1.3101		3.6055	3.3253	1.0888	1.0888	3.4668
O4	1.3669	2.3923	3.6055		2.0357	4.2608	4.2608	0.9623
H5	1.0854	2.0976	3.3253	2.0357		3.9797	3.9797	2.8376
H6	3.3241	2.0964	1.0888	4.2608	3.9797		1.8549	4.0750
H7	3.3241	2.0964	1.0888	4.2608	3.9797	1.8549		4.0750
H8	1.9205	2.4787	3.4668	0.9623	2.8376	4.0750	4.0750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.863	C1	O4	H8	109.864
C2	C1	O4	126.492	C2	C1	H5	121.792
C2	C3	H6	121.558	C2	C3	H7	121.558
O4	C1	H5	111.717	H6	C3	H7	116.811

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.313
2	C	0.221
3	C	-0.313
4	O	-0.476
5	H	0.178
6	H	0.171
7	H	0.171
8	H	0.362

	x	y	z	Total
	-1.046	0.952	0.000	1.414
CHELPG
AIM
ESP

	x	y	z
x	5.435	-2.175	0.000
y	-2.175	9.087	0.000
z	0.000	0.000	3.889

<r²>	87.873
(<r²>)^1/2	9.374

All results from a given calculation for C3H4O (allenol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)