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	hartrees
Energy at 0K	-191.836796
Energy at 298.15K	-191.840289
Nuclear repulsion energy	102.208744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3656	24.12
2	A'	3195	3076	6.18
3	A'	3097	2982	25.61
4	A'	2070	1993	36.43
5	A'	1511	1455	74.01
6	A'	1427	1374	52.60
7	A'	1301	1253	5.74
8	A'	1211	1166	145.60
9	A'	1002	965	113.23
10	A'	914	880	41.81
11	A'	626	602	24.90
12	A'	213	206	0.69
13	A"	3166	3048	11.46
14	A"	1040	1001	0.68
15	A"	903	870	31.26
16	A"	636	612	1.32
17	A"	459	442	135.59
18	A"	262	252	4.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.650	-0.491	0.000
C2	0.000	0.644	0.000
C3	-0.639	1.782	0.000
O4	0.111	-1.746	0.000
H5	1.735	-0.533	0.000
H6	-0.919	2.285	0.925
H7	-0.919	2.285	-0.925
H8	-0.850	-1.673	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3079	2.6130	1.3660	1.0854	3.3202	3.3202	1.9103
C2	1.3079		1.3050	2.3924	2.0960	2.0960	2.0960	2.4683
C3	2.6130	1.3050		3.6066	3.3152	1.0897	1.0897	3.4616
O4	1.3660	2.3924	3.6066		2.0273	4.2620	4.2620	0.9638
H5	1.0854	2.0960	3.3152	2.0273		3.9793	3.9793	2.8256
H6	3.3202	2.0960	1.0897	4.2620	3.9793		1.8503	4.0656
H7	3.3202	2.0960	1.0897	4.2620	3.9793	1.8503		4.0656
H8	1.9103	2.4683	3.4616	0.9638	2.8256	4.0656	4.0656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.504	C1	O4	H8	108.938
C2	C1	O4	126.932	C2	C1	H5	121.997
C2	C3	H6	121.896	C2	C3	H7	121.896
O4	C1	H5	111.072	H6	C3	H7	116.207

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3PW91/6-311G*

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	-0.045
2	C	-0.020
3	C	-0.521
4	O	-0.520
5	H	0.238
6	H	0.233
7	H	0.233
8	H	0.404

	x	y	z	Total
	-1.072	0.729	0.000	1.297
CHELPG
AIM
ESP

	x	y	z
x	4.791	-2.120	0.000
y	-2.120	8.579	0.000
z	0.000	0.000	3.200

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)