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	hartrees
Energy at 0K	-191.815580
Energy at 298.15K	-191.819083
Nuclear repulsion energy	101.048353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3496	14.52
2	A'	3244	3121	4.63
3	A'	3123	3004	18.83
4	A'	2085	2006	22.80
5	A'	1532	1473	18.43
6	A'	1423	1369	48.54
7	A'	1290	1241	0.95
8	A'	1199	1154	103.68
9	A'	967	930	59.65
10	A'	960	923	141.91
11	A'	618	595	19.88
12	A'	217	209	1.18
13	A"	3191	3070	14.87
14	A"	1073	1032	0.08
15	A"	927	891	34.43
16	A"	631	607	0.66
17	A"	436	419	174.34
18	A"	282	272	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	-0.473	0.000
C2	0.000	0.657	0.000
C3	-0.664	1.788	0.000
O4	0.124	-1.768	0.000
H5	1.749	-0.529	0.000
H6	-0.957	2.290	0.922
H7	-0.957	2.290	-0.922
H8	-0.854	-1.739	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3126	2.6251	1.4042	1.0826	3.3360	3.3360	1.9794
C2	1.3126		1.3124	2.4277	2.1135	2.1059	2.1059	2.5429
C3	2.6251	1.3124		3.6428	3.3464	1.0897	1.0897	3.5321
O4	1.4042	2.4277	3.6428		2.0431	4.2999	4.2999	0.9790
H5	1.0826	2.1135	3.3464	2.0431		4.0156	4.0156	2.8705
H6	3.3360	2.1059	1.0897	4.2999	4.0156		1.8438	4.1344
H7	3.3360	2.1059	1.0897	4.2999	4.0156	1.8438		4.1344
H8	1.9794	2.5429	3.5321	0.9790	2.8705	4.1344	4.1344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.812	C1	O4	H8	111.061
C2	C1	O4	126.622	C2	C1	H5	123.568
C2	C3	H6	122.220	C2	C3	H7	122.220
O4	C1	H5	109.810	H6	C3	H7	115.560

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3LYP/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	-0.021
2	C	0.139
3	C	-0.395
4	O	-0.575
5	H	0.175
6	H	0.154
7	H	0.154
8	H	0.369

	x	y	z	Total
	-1.233	1.134	0.000	1.675
CHELPG
AIM
ESP

	x	y	z
x	4.377	-2.251	0.000
y	-2.251	8.273	0.000
z	0.000	0.000	2.606

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₃H₄O (allenol)