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	hartrees
Energy at 0K	-191.876502
Energy at 298.15K	-191.880016
HF Energy	-191.876502
Nuclear repulsion energy	102.585068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3883	3712	43.18
2	A'	3217	3076	3.66
3	A'	3133	2995	14.79
4	A'	2089	1998	26.99
5	A'	1517	1450	72.99
6	A'	1422	1359	59.74
7	A'	1306	1248	13.33
8	A'	1204	1151	121.29
9	A'	1011	966	109.62
10	A'	939	898	39.54
11	A'	641	613	24.19
12	A'	216	207	0.60
13	A"	3209	3068	4.84
14	A"	1048	1002	1.98
15	A"	904	865	25.66
16	A"	639	611	0.97
17	A"	419	401	108.31
18	A"	275	263	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.661	-0.480	0.000
C2	0.000	0.644	0.000
C3	-0.672	1.758	0.000
O4	0.129	-1.735	0.000
H5	1.742	-0.501	0.000
H6	-0.937	2.260	0.924
H7	-0.937	2.260	-0.924
H8	-0.827	-1.670	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3038	2.6048	1.3624	1.0818	3.3040	3.3040	1.9050
C2	1.3038		1.3011	2.3818	2.0848	2.0845	2.0845	2.4570
C3	2.6048	1.3011		3.5830	3.3065	1.0848	1.0848	3.4309
O4	1.3624	2.3818	3.5830		2.0308	4.2364	4.2364	0.9585
H5	1.0818	2.0848	3.3065	2.0308		3.9571	3.9571	2.8229
H6	3.3040	2.0845	1.0848	4.2364	3.9571		1.8486	4.0384
H7	3.3040	2.0845	1.0848	4.2364	3.9571	1.8486		4.0384
H8	1.9050	2.4570	3.4309	0.9585	2.8229	4.0384	4.0384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.327	C1	O4	H8	109.092
C2	C1	O4	126.583	C2	C1	H5	121.551
C2	C3	H6	121.508	C2	C3	H7	121.508
O4	C1	H5	111.865	H6	C3	H7	116.866

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: wB97X-D/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	-0.011
2	C	-0.028
3	C	-0.296
4	O	-0.256
5	H	0.139
6	H	0.127
7	H	0.127
8	H	0.198

	x	y	z	Total
	-0.954	0.691	0.000	1.178
CHELPG
AIM
ESP

	x	y	z
x	5.375	-2.101	0.000
y	-2.101	8.858	0.000
z	0.000	0.000	3.818

<r²>	86.906
(<r²>)^1/2	9.322

All results from a given calculation for C3H4O (allenol)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)