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	hartrees
Energy at 0K	-190.743922
Energy at 298.15K	-190.747574
Nuclear repulsion energy	102.744852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4158	3786	70.84
2	A'	3375	3074	3.19
3	A'	3277	2984	14.11
4	A'	2214	2016	34.01
5	A'	1619	1474	101.92
6	A'	1524	1388	69.89
7	A'	1373	1251	6.42
8	A'	1288	1173	149.66
9	A'	1071	975	129.97
10	A'	1042	949	41.15
11	A'	677	617	26.51
12	A'	236	215	0.48
13	A"	3360	3060	4.68
14	A"	1114	1015	4.67
15	A"	1007	917	25.11
16	A"	689	627	0.86
17	A"	384	350	125.64
18	A"	295	269	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.650	-0.491	0.000
C2	0.000	0.638	0.000
C3	-0.636	1.776	0.000
O4	0.105	-1.735	0.000
H5	1.728	-0.516	0.000
H6	-0.909	2.268	0.925
H7	-0.909	2.268	-0.925
H8	-0.837	-1.680	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3025	2.6061	1.3584	1.0783	3.3011	3.3011	1.9048
C2	1.3025		1.3036	2.3749	2.0783	2.0830	2.0830	2.4644
C3	2.6061	1.3036		3.5879	3.2930	1.0824	1.0824	3.4616
O4	1.3584	2.3749	3.5879		2.0297	4.2315	4.2315	0.9441
H5	1.0783	2.0783	3.2930	2.0297		3.9451	3.9451	2.8174
H6	3.3011	2.0830	1.0824	4.2315	3.9451		1.8491	4.0554
H7	3.3011	2.0830	1.0824	4.2315	3.9451	1.8491		4.0554
H8	1.9048	2.4644	3.4616	0.9441	2.8174	4.0554	4.0554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.241	C1	O4	H8	110.341
C2	C1	O4	126.373	C2	C1	H5	121.322
C2	C3	H6	121.338	C2	C3	H7	121.338
O4	C1	H5	112.305	H6	C3	H7	117.323

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: HF/aug-cc-pVDZ

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	1.219
2	C	-0.634
3	C	0.621
4	O	-0.679
5	H	-0.249
6	H	-0.199
7	H	-0.199
8	H	0.119

	x	y	z	Total
	-0.944	0.890	0.000	1.297
CHELPG
AIM
ESP

	x	y	z
x	5.972	-2.007	0.000
y	-2.007	9.295	0.000
z	0.000	0.000	4.484

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)