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	hartrees
Energy at 0K	-191.790668
Energy at 298.15K	-191.794163
Nuclear repulsion energy	101.970179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3607	29.93
2	A'	3219	3080	5.89
3	A'	3126	2991	21.76
4	A'	2087	1997	35.49
5	A'	1527	1461	61.38
6	A'	1437	1375	60.18
7	A'	1312	1255	6.62
8	A'	1217	1164	130.03
9	A'	1010	966	107.03
10	A'	920	880	41.70
11	A'	631	604	19.20
12	A'	217	208	1.09
13	A"	3193	3055	11.00
14	A"	1045	1000	0.44
15	A"	904	865	26.45
16	A"	634	606	1.11
17	A"	449	430	127.76
18	A"	276	264	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.492	0.000
C2	0.000	0.645	0.000
C3	-0.644	1.784	0.000
O4	0.114	-1.750	0.000
H5	1.740	-0.533	0.000
H6	-0.927	2.288	0.925
H7	-0.927	2.288	-0.925
H8	-0.852	-1.663	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3117	2.6202	1.3691	1.0867	3.3292	3.3292	1.9076
C2	1.3117		1.3085	2.3979	2.1007	2.1011	2.1011	2.4607
C3	2.6202	1.3085		3.6145	3.3240	1.0910	1.0910	3.4538
O4	1.3691	2.3979	3.6145		2.0315	4.2716	4.2716	0.9693
H5	1.0867	2.1007	3.3240	2.0315		3.9901	3.9901	2.8276
H6	3.3292	2.1011	1.0910	4.2716	3.9901		1.8509	4.0593
H7	3.3292	2.1011	1.0910	4.2716	3.9901	1.8509		4.0593
H8	1.9076	2.4607	3.4538	0.9693	2.8276	4.0593	4.0593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.600	C1	O4	H8	108.106
C2	C1	O4	126.871	C2	C1	H5	122.021
C2	C3	H6	121.978	C2	C3	H7	121.978
O4	C1	H5	111.108	H6	C3	H7	116.043

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3PW91/6-31G*

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	-0.083
2	C	0.233
3	C	-0.548
4	O	-0.586
5	H	0.193
6	H	0.186
7	H	0.186
8	H	0.419

	x	y	z	Total
	-1.026	0.696	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	4.431	-2.203	0.000
y	-2.203	8.247	0.000
z	0.000	0.000	2.892

<r²>	87.724
(<r²>)^1/2	9.366

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)