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	hartrees
Energy at 0K	-191.631943
Energy at 298.15K	-191.635345
Nuclear repulsion energy	101.229584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3565	17.69
2	A'	3136	3091	5.76
3	A'	3040	2997	25.93
4	A'	2023	1995	35.29
5	A'	1480	1459	47.77
6	A'	1397	1377	55.73
7	A'	1275	1257	5.68
8	A'	1179	1163	116.21
9	A'	976	962	99.25
10	A'	875	863	38.98
11	A'	610	602	16.63
12	A'	209	206	1.10
13	A"	3101	3056	13.20
14	A"	1013	998	0.25
15	A"	860	848	29.99
16	A"	608	600	0.42
17	A"	459	452	111.14
18	A"	260	257	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	-0.492	0.000
C2	0.000	0.651	0.000
C3	-0.657	1.791	0.000
O4	0.121	-1.763	0.000
H5	1.756	-0.538	0.000
H6	-0.947	2.300	0.931
H7	-0.947	2.300	-0.931
H8	-0.854	-1.661	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3207	2.6374	1.3808	1.0949	3.3546	3.3546	1.9144
C2	1.3207		1.3167	2.4164	2.1200	2.1178	2.1178	2.4646
C3	2.6374	1.3167		3.6384	3.3538	1.0997	1.0997	3.4582
O4	1.3808	2.4164	3.6384		2.0430	4.3030	4.3030	0.9806
H5	1.0949	2.1200	3.3538	2.0430		4.0280	4.0280	2.8417
H6	3.3546	2.1178	1.0997	4.3030	4.0280		1.8618	4.0704
H7	3.3546	2.1178	1.0997	4.3030	4.0280	1.8618		4.0704
H8	1.9144	2.4646	3.4582	0.9806	2.8417	4.0704	4.0704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.885	C1	O4	H8	107.111
C2	C1	O4	126.868	C2	C1	H5	122.442
C2	C3	H6	122.167	C2	C3	H7	122.167
O4	C1	H5	110.690	H6	C3	H7	115.665

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: PBEPBE/6-31G*

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	-0.116
2	C	0.273
3	C	-0.537
4	O	-0.536
5	H	0.175
6	H	0.171
7	H	0.171
8	H	0.399

	x	y	z	Total
	-1.011	0.579	0.000	1.165
CHELPG
AIM
ESP

	x	y	z
x	4.579	-2.216	0.000
y	-2.216	8.516	0.000
z	0.000	0.000	2.955

<r²>	88.779
(<r²>)^1/2	9.422

All results from a given calculation for C3H4O (allenol)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)