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	hartrees
Energy at 0K	-191.769327
Energy at 298.15K	-191.772683
HF Energy	-191.769327
Nuclear repulsion energy	101.294498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3662	28.40
2	A'	3156	3102	4.57
3	A'	3049	2997	28.20
4	A'	2007	1973	34.61
5	A'	1470	1445	44.11
6	A'	1387	1363	54.07
7	A'	1244	1222	9.10
8	A'	1168	1148	128.07
9	A'	964	948	131.43
10	A'	885	870	41.57
11	A'	608	598	22.78
12	A'	205	201	0.45
13	A"	3116	3062	10.97
14	A"	1012	995	1.22
15	A"	856	842	33.97
16	A"	608	597	0.03
17	A"	423	415	114.84
18	A"	246	242	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.487	0.000
C2	0.000	0.650	0.000
C3	-0.666	1.787	0.000
O4	0.123	-1.759	0.000
H5	1.757	-0.528	0.000
H6	-0.955	2.287	0.930
H7	-0.955	2.287	-0.930
H8	-0.845	-1.677	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3192	2.6365	1.3852	1.0891	3.3460	3.3460	1.9259
C2	1.3192		1.3173	2.4130	2.1158	2.1108	2.1108	2.4758
C3	2.6365	1.3173		3.6331	3.3513	1.0945	1.0945	3.4683
O4	1.3852	2.4130	3.6331		2.0467	4.2896	4.2896	0.9715
H5	1.0891	2.1158	3.3513	2.0467		4.0183	4.0183	2.8448
H6	3.3460	2.1108	1.0945	4.2896	4.0183		1.8591	4.0726
H7	3.3460	2.1108	1.0945	4.2896	4.0183	1.8591		4.0726
H8	1.9259	2.4758	3.4683	0.9715	2.8448	4.0726	4.0726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.929	C1	O4	H8	109.391
C2	C1	O4	126.868	C2	C1	H5	121.885
C2	C3	H6	121.882	C2	C3	H7	121.882
O4	C1	H5	111.248	H6	C3	H7	116.224

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B97D3/6-31+G**

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	-0.509
2	C	0.621
3	C	-0.515
4	O	-0.427
5	H	0.164
6	H	0.161
7	H	0.161
8	H	0.345

	x	y	z	Total
	-1.024	0.877	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	5.690	-2.219	0.000
y	-2.219	9.669	0.000
z	0.000	0.000	4.064

<r²>	89.173
(<r²>)^1/2	9.443

All results from a given calculation for C3H4O (allenol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)