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	hartrees
Energy at 0K	-190.765520
Energy at 298.15K	-190.769240
Nuclear repulsion energy	103.194901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3787	66.93
2	A'	3359	3051	6.57
3	A'	3261	2963	16.53
4	A'	2217	2014	36.75
5	A'	1631	1482	97.68
6	A'	1534	1394	66.26
7	A'	1384	1258	6.71
8	A'	1295	1176	164.58
9	A'	1076	978	132.58
10	A'	1049	953	39.17
11	A'	688	625	30.99
12	A'	242	220	0.52
13	A"	3337	3032	8.83
14	A"	1126	1023	3.78
15	A"	1021	928	19.59
16	A"	700	636	3.96
17	A"	409	372	148.04
18	A"	314	285	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	-0.485	0.000
C2	0.000	0.637	0.000
C3	-0.641	1.764	0.000
O4	0.111	-1.728	0.000
H5	1.723	-0.509	0.000
H6	-0.917	2.253	0.920
H7	-0.917	2.253	-0.920
H8	-0.829	-1.670	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.2959	2.5923	1.3542	1.0736	3.2857	3.2857	1.8946
C2	1.2959		1.2964	2.3670	2.0690	2.0735	2.0735	2.4515
C3	2.5923	1.2964		3.5713	3.2792	1.0777	1.0777	3.4390
O4	1.3542	2.3670	3.5713		2.0200	4.2132	4.2132	0.9417
H5	1.0736	2.0690	3.2792	2.0200		3.9299	3.9299	2.8030
H6	3.2857	2.0735	1.0777	4.2132	3.9299		1.8391	4.0311
H7	3.2857	2.0735	1.0777	4.2132	3.9299	1.8391		4.0311
H8	1.8946	2.4515	3.4390	0.9417	2.8030	4.0311	4.0311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.576	C1	O4	H8	109.918
C2	C1	O4	126.532	C2	C1	H5	121.377
C2	C3	H6	121.436	C2	C3	H7	121.436
O4	C1	H5	112.091	H6	C3	H7	117.128

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/6-311G**

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	0.134
2	C	-0.180
3	C	-0.194
4	O	-0.405
5	H	0.131
6	H	0.129
7	H	0.129
8	H	0.257

	x	y	z	Total
	-0.957	0.904	0.000	1.316
CHELPG
AIM
ESP

	x	y	z
x	4.762	-2.266	0.000
y	-2.266	8.239	0.000
z	0.000	0.000	3.140

<r²>	86.395
(<r²>)^1/2	9.295

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)