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	hartrees
Energy at 0K	-191.817111
Energy at 298.15K	-191.820500
Nuclear repulsion energy	100.792034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3597	18.21
2	A'	3097	3102	5.53
3	A'	2999	3003	26.43
4	A'	1995	1999	33.13
5	A'	1445	1448	53.50
6	A'	1371	1373	42.80
7	A'	1249	1251	6.62
8	A'	1155	1157	103.61
9	A'	956	958	105.59
10	A'	869	870	28.32
11	A'	600	601	16.63
12	A'	209	210	0.92
13	A"	3067	3072	13.74
14	A"	996	998	0.79
15	A"	851	852	27.93
16	A"	602	603	0.40
17	A"	456	457	91.67
18	A"	250	251	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.492	0.000
C2	0.000	0.654	0.000
C3	-0.661	1.799	0.000
O4	0.122	-1.771	0.000
H5	1.764	-0.536	0.000
H6	-0.951	2.307	0.937
H7	-0.951	2.307	-0.937
H8	-0.855	-1.671	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3248	2.6464	1.3894	1.1009	3.3647	3.3647	1.9228
C2	1.3248		1.3216	2.4286	2.1282	2.1247	2.1247	2.4776
C3	2.6464	1.3216		3.6549	3.3663	1.1051	1.1051	3.4755
O4	1.3894	2.4286	3.6549		2.0549	4.3198	4.3198	0.9816
H5	1.1009	2.1282	3.3663	2.0549		4.0414	4.0414	2.8542
H6	3.3647	2.1247	1.1051	4.3198	4.0414		1.8750	4.0882
H7	3.3647	2.1247	1.1051	4.3198	4.0414	1.8750		4.0882
H8	1.9228	2.4776	3.4755	0.9816	2.8542	4.0882	4.0882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.911	C1	O4	H8	107.124
C2	C1	O4	126.940	C2	C1	H5	122.382
C2	C3	H6	121.966	C2	C3	H7	121.966
O4	C1	H5	110.678	H6	C3	H7	116.067

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: BLYP/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	-0.083
2	C	0.047
3	C	-0.042
4	O	-0.139
5	H	0.021
6	H	0.030
7	H	0.030
8	H	0.135

	x	y	z	Total
	-0.936	0.428	0.000	1.029
CHELPG
AIM
ESP

	x	y	z
x	4.942	-2.238	0.000
y	-2.238	8.892	0.000
z	0.000	0.000	3.192

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)