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	hartrees
Energy at 0K	-191.649990
Energy at 298.15K	-191.653385
Nuclear repulsion energy	101.086073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3615	24.10
2	A'	3114	3096	3.89
3	A'	3020	3003	21.84
4	A'	2020	2008	32.22
5	A'	1443	1435	76.39
6	A'	1361	1353	32.81
7	A'	1263	1256	15.48
8	A'	1160	1153	98.97
9	A'	971	966	93.87
10	A'	864	859	33.06
11	A'	603	600	18.76
12	A'	207	206	0.90
13	A"	3095	3077	9.02
14	A"	982	976	0.60
15	A"	851	847	30.13
16	A"	606	603	0.55
17	A"	465	462	93.53
18	A"	248	247	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.498	0.000
C2	0.000	0.651	0.000
C3	-0.653	1.798	0.000
O4	0.118	-1.765	0.000
H5	1.760	-0.537	0.000
H6	-0.939	2.307	0.938
H7	-0.939	2.307	-0.938
H8	-0.856	-1.657	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3241	2.6439	1.3781	1.1016	3.3615	3.3615	1.9076
C2	1.3241		1.3198	2.4191	2.1230	2.1225	2.1225	2.4617
C3	2.6439	1.3198		3.6455	3.3574	1.1053	1.1053	3.4610
O4	1.3781	2.4191	3.6455		2.0506	4.3104	4.3104	0.9798
H5	1.1016	2.1230	3.3574	2.0506		4.0313	4.0313	2.8455
H6	3.3615	2.1225	1.1053	4.3104	4.0313		1.8769	4.0743
H7	3.3615	2.1225	1.1053	4.3104	4.0313	1.8769		4.0743
H8	1.9076	2.4617	3.4610	0.9798	2.8455	4.0743	4.0743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.821	C1	O4	H8	106.779
C2	C1	O4	127.054	C2	C1	H5	121.868
C2	C3	H6	121.889	C2	C3	H7	121.889
O4	C1	H5	111.079	H6	C3	H7	116.221

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: PBEPBE/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	-0.097
2	C	0.025
3	C	-0.089
4	O	-0.142
5	H	0.048
6	H	0.056
7	H	0.056
8	H	0.144

	x	y	z	Total
	-0.952	0.391	0.000	1.029
CHELPG
AIM
ESP

	x	y	z
x	4.890	-2.212	0.000
y	-2.212	8.831	0.000
z	0.000	0.000	3.197

<r²>	89.110
(<r²>)^1/2	9.440

All results from a given calculation for C3H4O (allenol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (allenol)