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	hartrees
Energy at 0K	-189.153140
Energy at 298.15K	-189.156331
Nuclear repulsion energy	99.752118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3278	26.07
2	A'	3349	3059	7.31
3	A'	3258	2976	2.29
4	A'	2129	1945	53.62
5	A'	1604	1466	14.04
6	A'	1523	1391	33.50
7	A'	1394	1273	5.18
8	A'	1209	1104	30.13
9	A'	1007	920	35.46
10	A'	926	846	21.31
11	A'	609	557	8.67
12	A'	203	186	0.56
13	A"	3378	3086	0.19
14	A"	1084	990	0.04
15	A"	921	841	24.03
16	A"	608	556	4.80
17	A"	514	469	58.95
18	A"	235	214	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	-0.468	0.000
C2	0.000	0.667	0.000
C3	-0.714	1.777	0.000
O4	0.155	-1.790	0.000
H5	1.805	-0.498	0.000
H6	-1.033	2.282	0.934
H7	-1.033	2.282	-0.934
H8	-0.866	-1.600	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3307	2.6505	1.4283	1.1093	3.3800	3.3800	1.9285
C2	1.3307		1.3199	2.4611	2.1477	2.1332	2.1332	2.4259
C3	2.6505	1.3199		3.6706	3.3938	1.1089	1.1089	3.3796
O4	1.4283	2.4611	3.6706		2.0954	4.3433	4.3433	1.0381
H5	1.1093	2.1477	3.3938	2.0954		4.0812	4.0812	2.8887
H6	3.3800	2.1332	1.1089	4.3433	4.0812		1.8678	3.9961
H7	3.3800	2.1332	1.1089	4.3433	4.0812	1.8678		3.9961
H8	1.9285	2.4259	3.3796	1.0381	2.8887	3.9961	3.9961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.766	C1	O4	H8	101.706
C2	C1	O4	126.223	C2	C1	H5	123.078
C2	C3	H6	122.630	C2	C3	H7	122.630
O4	C1	H5	110.699	H6	C3	H7	114.736

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: PBEPBE/STO-3G

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	-0.049
2	C	-0.063
3	C	-0.183
4	O	-0.179
5	H	0.098
6	H	0.087
7	H	0.087
8	H	0.201

	x	y	z	Total
	-0.891	0.070	0.000	0.894
CHELPG
AIM
ESP

	x	y	z
x	2.912	-1.662	0.000
y	-1.662	5.765	0.000
z	0.000	0.000	1.195

<r²>	89.139
(<r²>)^1/2	9.441

All results from a given calculation for C3H4O (allenol)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₃H₄O (allenol)