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	hartrees
Energy at 0K	-191.834149
Energy at 298.15K	-191.837632
Nuclear repulsion energy	102.105059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3689	45.78
2	A'	3239	3083	2.79
3	A'	3143	2992	15.51
4	A'	2088	1987	32.96
5	A'	1514	1441	73.39
6	A'	1420	1352	53.33
7	A'	1290	1228	22.03
8	A'	1209	1150	125.80
9	A'	1010	961	120.15
10	A'	933	888	47.45
11	A'	632	602	27.20
12	A'	216	206	0.57
13	A"	3220	3064	4.49
14	A"	1037	987	1.11
15	A"	905	861	31.44
16	A"	637	606	0.51
17	A"	419	399	130.09
18	A"	274	260	4.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	-0.491	0.000
C2	0.000	0.643	0.000
C3	-0.645	1.782	0.000
O4	0.111	-1.746	0.000
H5	1.739	-0.527	0.000
H6	-0.924	2.280	0.926
H7	-0.924	2.280	-0.926
H8	-0.849	-1.673	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3107	2.6193	1.3673	1.0842	3.3222	3.3222	1.9137
C2	1.3107		1.3087	2.3916	2.0965	2.0956	2.0956	2.4673
C3	2.6193	1.3087		3.6080	3.3191	1.0882	1.0882	3.4614
O4	1.3673	2.3916	3.6080		2.0337	4.2590	4.2590	0.9634
H5	1.0842	2.0965	3.3191	2.0337		3.9791	3.9791	2.8312
H6	3.3222	2.0956	1.0882	4.2590	3.9791		1.8525	4.0612
H7	3.3222	2.0956	1.0882	4.2590	3.9791	1.8525		4.0612
H8	1.9137	2.4673	3.4614	0.9634	2.8312	4.0612	4.0612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.490	C1	O4	H8	109.151
C2	C1	O4	126.507	C2	C1	H5	121.905
C2	C3	H6	121.658	C2	C3	H7	121.658
O4	C1	H5	111.588	H6	C3	H7	116.683

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: mPW1PW91/6-31+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	-0.464
2	C	0.487
3	C	-0.461
4	O	-0.451
5	H	0.181
6	H	0.175
7	H	0.175
8	H	0.358

	x	y	z	Total
	-1.041	0.912	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	5.399	-2.149	0.000
y	-2.149	9.199	0.000
z	0.000	0.000	3.872

<r²>	87.985
(<r²>)^1/2	9.380

All results from a given calculation for C3H4O (allenol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)