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	hartrees
Energy at 0K	-191.776576
Energy at 298.15K	-191.780110
HF Energy	-191.776576
Nuclear repulsion energy	102.143026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3612	40.79
2	A'	3233	3062	4.01
3	A'	3150	2983	10.05
4	A'	2121	2008	34.63
5	A'	1540	1459	70.46
6	A'	1440	1364	63.47
7	A'	1321	1251	6.66
8	A'	1220	1156	123.63
9	A'	1025	971	107.81
10	A'	944	894	41.01
11	A'	642	608	21.57
12	A'	220	208	1.02
13	A"	3224	3053	6.16
14	A"	1047	991	0.65
15	A"	918	869	23.18
16	A"	641	607	2.32
17	A"	450	426	134.38
18	A"	284	269	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.488	0.000
C2	0.000	0.645	0.000
C3	-0.659	1.776	0.000
O4	0.123	-1.744	0.000
H5	1.746	-0.519	0.000
H6	-0.949	2.269	0.926
H7	-0.949	2.269	-0.926
H8	-0.841	-1.668	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3114	2.6199	1.3662	1.0861	3.3240	3.3240	1.9097
C2	1.3114		1.3084	2.3927	2.0985	2.0966	2.0966	2.4620
C3	2.6199	1.3084		3.6058	3.3241	1.0890	1.0890	3.4491
O4	1.3662	2.3927	3.6058		2.0329	4.2562	4.2562	0.9671
H5	1.0861	2.0985	3.3241	2.0329		3.9869	3.9869	2.8304
H6	3.3240	2.0966	1.0890	4.2562	3.9869		1.8530	4.0468
H7	3.3240	2.0966	1.0890	4.2562	3.9869	1.8530		4.0468
H8	1.9097	2.4620	3.4491	0.9671	2.8304	4.0468	4.0468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.981	C1	O4	H8	108.652
C2	C1	O4	126.643	C2	C1	H5	121.878
C2	C3	H6	121.708	C2	C3	H7	121.708
O4	C1	H5	111.479	H6	C3	H7	116.584

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: M06-2X/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	-0.050
2	C	0.196
3	C	-0.519
4	O	-0.614
5	H	0.194
6	H	0.184
7	H	0.184
8	H	0.426

	x	y	z	Total
	-1.039	0.824	0.000	1.326
CHELPG
AIM
ESP

	x	y	z
x	4.448	-2.212	0.000
y	-2.212	7.958	0.000
z	0.000	0.000	2.882

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)