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	hartrees
Energy at 0K	-190.736077
Energy at 298.15K	-190.739797
Nuclear repulsion energy	103.307797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3775	64.37
2	A'	3356	3038	6.70
3	A'	3270	2961	15.13
4	A'	2234	2023	35.50
5	A'	1640	1485	87.66
6	A'	1538	1393	74.34
7	A'	1391	1259	5.29
8	A'	1298	1175	146.25
9	A'	1078	976	123.84
10	A'	1048	949	36.22
11	A'	690	625	21.38
12	A'	242	219	1.00
13	A"	3345	3029	8.76
14	A"	1127	1021	2.82
15	A"	1025	928	15.37
16	A"	702	635	2.98
17	A"	410	371	131.85
18	A"	319	289	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.647	-0.485	0.000
C2	0.000	0.636	0.000
C3	-0.637	1.762	0.000
O4	0.109	-1.726	0.000
H5	1.720	-0.511	0.000
H6	-0.913	2.255	0.918
H7	-0.913	2.255	-0.918
H8	-0.831	-1.669	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.2940	2.5876	1.3529	1.0741	3.2830	3.2830	1.8937
C2	1.2940		1.2936	2.3650	2.0679	2.0724	2.0724	2.4506
C3	2.5876	1.2936		3.5674	3.2748	1.0775	1.0775	3.4371
O4	1.3529	2.3650	3.5674		2.0180	4.2113	4.2113	0.9417
H5	1.0741	2.0679	3.2748	2.0180		3.9275	3.9275	2.8016
H6	3.2830	2.0724	1.0775	4.2113	3.9275		1.8357	4.0309
H7	3.2830	2.0724	1.0775	4.2113	3.9275	1.8357		4.0309
H8	1.8937	2.4506	3.4371	0.9417	2.8016	4.0309	4.0309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.499	C1	O4	H8	109.937
C2	C1	O4	126.614	C2	C1	H5	121.399
C2	C3	H6	121.594	C2	C3	H7	121.594
O4	C1	H5	111.988	H6	C3	H7	116.811

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/6-31G(2df,p)

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	0.020
2	C	0.124
3	C	-0.466
4	O	-0.520
5	H	0.171
6	H	0.164
7	H	0.164
8	H	0.342

	x	y	z	Total
	-0.923	0.776	0.000	1.206
CHELPG
AIM
ESP

	x	y	z
x	4.683	-2.212	0.000
y	-2.212	8.147	0.000
z	0.000	0.000	3.247

<r²>	86.003
(<r²>)^1/2	9.274

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O (allenol)