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	hartrees
Energy at 0K	-189.651705
Energy at 298.15K	-189.655418
Nuclear repulsion energy	102.390938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3511	32.70
2	A'	3396	3065	4.86
3	A'	3287	2967	10.48
4	A'	2254	2034	17.48
5	A'	1654	1493	26.31
6	A'	1535	1386	74.03
7	A'	1400	1263	2.63
8	A'	1288	1162	105.46
9	A'	1098	991	49.75
10	A'	1029	929	186.60
11	A'	677	611	31.39
12	A'	235	212	0.65
13	A"	3356	3029	8.15
14	A"	1183	1068	0.64
15	A"	1053	950	21.39
16	A"	700	632	5.34
17	A"	411	371	221.40
18	A"	324	293	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.653	-0.465	0.000
C2	0.000	0.650	0.000
C3	-0.650	1.767	0.000
O4	0.121	-1.748	0.000
H5	1.722	-0.497	0.000
H6	-0.932	2.257	0.915
H7	-0.932	2.257	-0.915
H8	-0.845	-1.738	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.2918	2.5843	1.3895	1.0693	3.2797	3.2797	1.9667
C2	1.2918		1.2925	2.4008	2.0690	2.0709	2.0709	2.5331
C3	2.5843	1.2925		3.5985	3.2791	1.0756	1.0756	3.5105
O4	1.3895	2.4008	3.5985		2.0320	4.2409	4.2409	0.9661
H5	1.0693	2.0690	3.2791	2.0320		3.9325	3.9325	2.8517
H6	3.2797	2.0709	1.0756	4.2409	3.9325		1.8303	4.0996
H7	3.2797	2.0709	1.0756	4.2409	3.9325	1.8303		4.0996
H8	1.9667	2.5331	3.5105	0.9661	2.8517	4.0996	4.0996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.811	C1	O4	H8	111.950
C2	C1	O4	127.080	C2	C1	H5	122.124
C2	C3	H6	121.700	C2	C3	H7	121.700
O4	C1	H5	110.796	H6	C3	H7	116.599

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/3-21G*

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	0.097
2	C	-0.135
3	C	-0.420
4	O	-0.675
5	H	0.264
6	H	0.235
7	H	0.235
8	H	0.398

	x	y	z	Total
	-1.183	1.196	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	3.961	-2.365	0.000
y	-2.365	7.542	0.000
z	0.000	0.000	2.200

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)