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	hartrees
Energy at 0K	-191.827929
Energy at 298.15K	-191.831309
HF Energy	-191.827929
Nuclear repulsion energy	101.798015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3684	29.10
2	A'	3127	3086	3.64
3	A'	3030	2991	27.32
4	A'	1999	1973	31.57
5	A'	1466	1447	47.44
6	A'	1388	1370	51.59
7	A'	1251	1234	4.99
8	A'	1166	1151	122.96
9	A'	961	948	126.42
10	A'	894	882	35.25
11	A'	612	604	19.95
12	A'	205	203	0.45
13	A"	3091	3051	8.78
14	A"	1012	999	2.13
15	A"	863	852	28.20
16	A"	617	609	0.03
17	A"	421	416	93.90
18	A"	245	242	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	-0.484	0.000
C2	0.000	0.647	0.000
C3	-0.656	1.779	0.000
O4	0.118	-1.752	0.000
H5	1.749	-0.521	0.000
H6	-0.944	2.279	0.926
H7	-0.944	2.279	-0.926
H8	-0.845	-1.670	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3111	2.6197	1.3799	1.0864	3.3279	3.3279	1.9184
C2	1.3111		1.3086	2.4019	2.1030	2.1006	2.1006	2.4659
C3	2.6197	1.3086		3.6151	3.3281	1.0910	1.0910	3.4537
O4	1.3799	2.4019	3.6151		2.0428	4.2702	4.2702	0.9672
H5	1.0864	2.1030	3.3281	2.0428		3.9938	3.9938	2.8369
H6	3.3279	2.1006	1.0910	4.2702	3.9938		1.8523	4.0567
H7	3.3279	2.1006	1.0910	4.2702	3.9938	1.8523		4.0567
H8	1.9184	2.4659	3.4537	0.9672	2.8369	4.0567	4.0567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.890	C1	O4	H8	109.191
C2	C1	O4	126.800	C2	C1	H5	121.772
C2	C3	H6	121.850	C2	C3	H7	121.850
O4	C1	H5	111.429	H6	C3	H7	116.293

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.046
2	C	0.512
3	C	-0.604
4	O	-0.549
5	H	0.147
6	H	0.152
7	H	0.152
8	H	0.235

	x	y	z	Total
	-0.938	0.751	0.000	1.202
CHELPG
AIM
ESP

	x	y	z
x	6.260	-1.951	0.000
y	-1.951	9.997	0.000
z	0.000	0.000	4.743

<r²>	88.337
(<r²>)^1/2	9.399

All results from a given calculation for C3H4O (allenol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄O (allenol)