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	hartrees
Energy at 0K	-188.327036
Energy at 298.15K	-188.330310
Nuclear repulsion energy	100.640602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3288	23.44
2	A'	3396	3041	14.22
3	A'	3306	2960	7.37
4	A'	2175	1948	49.70
5	A'	1609	1441	21.77
6	A'	1517	1358	30.19
7	A'	1421	1272	3.72
8	A'	1225	1097	36.91
9	A'	1032	924	33.40
10	A'	952	853	26.40
11	A'	621	557	11.28
12	A'	205	184	0.60
13	A"	3428	3070	0.51
14	A"	1084	970	0.15
15	A"	940	841	29.15
16	A"	622	557	2.93
17	A"	548	491	70.15
18	A"	249	223	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.468	0.000
C2	0.000	0.659	0.000
C3	-0.713	1.759	0.000
O4	0.156	-1.768	0.000
H5	1.797	-0.493	0.000
H6	-1.032	2.261	0.930
H7	-1.032	2.261	-0.930
H8	-0.858	-1.581	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3230	2.6341	1.4064	1.1047	3.3599	3.3599	1.9093
C2	1.3230		1.3113	2.4316	2.1350	2.1207	2.1207	2.3986
C3	2.6341	1.3113		3.6325	3.3729	1.1040	1.1040	3.3434
O4	1.4064	2.4316	3.6325		2.0785	4.3019	4.3019	1.0311
H5	1.1047	2.1350	3.3729	2.0785		4.0567	4.0567	2.8700
H6	3.3599	2.1207	1.1040	4.3019	4.0567		1.8607	3.9566
H7	3.3599	2.1207	1.1040	4.3019	4.0567	1.8607		3.9566
H8	1.9093	2.3986	3.3434	1.0311	2.8700	3.9566	3.9566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.651	C1	O4	H8	102.023
C2	C1	O4	125.945	C2	C1	H5	122.891
C2	C3	H6	122.574	C2	C3	H7	122.574
O4	C1	H5	111.164	H6	C3	H7	114.849

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: LSDA/STO-3G

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	-0.069
2	C	-0.067
3	C	-0.214
4	O	-0.190
5	H	0.115
6	H	0.102
7	H	0.102
8	H	0.219

	x	y	z	Total
	-0.960	0.081	0.000	0.963
CHELPG
AIM
ESP

	x	y	z
x	2.846	-1.625	0.000
y	-1.625	5.604	0.000
z	0.000	0.000	1.171

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₃H₄O (allenol)