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	hartrees
Energy at 0K	-191.849152
Energy at 298.15K	-191.852652
Nuclear repulsion energy	102.249173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3699	38.40
2	A'	3190	3072	4.58
3	A'	3098	2984	19.64
4	A'	2069	1993	32.22
5	A'	1499	1444	75.06
6	A'	1414	1362	42.23
7	A'	1296	1248	11.65
8	A'	1204	1159	130.81
9	A'	999	963	111.48
10	A'	922	888	39.83
11	A'	629	606	25.03
12	A'	216	208	0.65
13	A"	3168	3052	7.78
14	A"	1028	990	0.97
15	A"	904	871	29.19
16	A"	638	614	0.99
17	A"	442	426	118.25
18	A"	267	257	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.651	-0.491	0.000
C2	0.000	0.643	0.000
C3	-0.642	1.779	0.000
O4	0.112	-1.746	0.000
H5	1.736	-0.523	0.000
H6	-0.921	2.279	0.926
H7	-0.921	2.279	-0.926
H8	-0.847	-1.661	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3078	2.6125	1.3664	1.0851	3.3173	3.3173	1.9014
C2	1.3078		1.3048	2.3921	2.0916	2.0937	2.0937	2.4553
C3	2.6125	1.3048		3.6051	3.3100	1.0890	1.0890	3.4467
O4	1.3664	2.3921	3.6051		2.0328	4.2580	4.2580	0.9627
H5	1.0851	2.0916	3.3100	2.0328		3.9717	3.9717	2.8225
H6	3.3173	2.0937	1.0890	4.2580	3.9717		1.8522	4.0487
H7	3.3173	2.0937	1.0890	4.2580	3.9717	1.8522		4.0487
H8	1.9014	2.4553	3.4467	0.9627	2.8225	4.0487	4.0487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.596	C1	O4	H8	108.192
C2	C1	O4	126.882	C2	C1	H5	121.595
C2	C3	H6	121.743	C2	C3	H7	121.743
O4	C1	H5	111.523	H6	C3	H7	116.513

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: B3PW91/6-311G**

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	0.030
2	C	-0.123
3	C	-0.254
4	O	-0.329
5	H	0.143
6	H	0.141
7	H	0.141
8	H	0.250

	x	y	z	Total
	-0.991	0.706	0.000	1.216
CHELPG
AIM
ESP

	x	y	z
x	4.882	-2.123	0.000
y	-2.123	8.616	0.000
z	0.000	0.000	3.284

<r²>	87.505
(<r²>)^1/2	9.354

All results from a given calculation for C3H4O (allenol)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₄O (allenol)