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	hartrees
Energy at 0K	-190.756804
Energy at 298.15K	-190.760308
Nuclear repulsion energy	101.445478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3399	14.77
2	A'	3236	3072	3.26
3	A'	3132	2974	12.83
4	A'	2106	2000	22.40
5	A'	1542	1464	20.24
6	A'	1434	1362	53.66
7	A'	1337	1269	0.58
8	A'	1213	1152	102.21
9	A'	966	918	164.86
10	A'	964	915	23.54
11	A'	621	590	24.90
12	A'	206	196	0.72
13	A"	3201	3039	7.95
14	A"	1083	1028	0.00
15	A"	947	899	35.82
16	A"	641	609	1.35
17	A"	457	434	169.37
18	A"	266	253	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.475	0.000
C2	0.000	0.656	0.000
C3	-0.655	1.784	0.000
O4	0.127	-1.767	0.000
H5	1.736	-0.511	0.000
H6	-0.940	2.284	0.924
H7	-0.940	2.284	-0.924
H8	-0.861	-1.716	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3061	2.6103	1.3953	1.0826	3.3173	3.3173	1.9586
C2	1.3061		1.3043	2.4259	2.0915	2.0947	2.0947	2.5232
C3	2.6103	1.3043		3.6354	3.3139	1.0887	1.0887	3.5054
O4	1.3953	2.4259	3.6354		2.0412	4.2893	4.2893	0.9896
H5	1.0826	2.0915	3.3139	2.0412		3.9781	3.9781	2.8632
H6	3.3173	2.0947	1.0887	4.2893	3.9781		1.8481	4.1054
H7	3.3173	2.0947	1.0887	4.2893	3.9781	1.8481		4.1054
H8	1.9586	2.5232	3.5054	0.9896	2.8632	4.1054	4.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.886	C1	O4	H8	109.238
C2	C1	O4	127.764	C2	C1	H5	121.954
C2	C3	H6	121.919	C2	C3	H7	121.919
O4	C1	H5	110.282	H6	C3	H7	116.160

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: mPW1PW91/3-21G*

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	-0.072
2	C	0.029
3	C	-0.507
4	O	-0.552
5	H	0.259
6	H	0.235
7	H	0.235
8	H	0.375

	x	y	z	Total
	-1.208	0.814	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	4.030	-2.162	0.000
y	-2.162	7.770	0.000
z	0.000	0.000	2.305

<r²>	88.550
(<r²>)^1/2	9.410

All results from a given calculation for C3H4O (allenol)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (allenol)