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	hartrees
Energy at 0K	-191.646404
Energy at 298.15K	-191.649569
HF Energy	-191.460937
Nuclear repulsion energy	101.759980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3573	16.92
2	A'	3518	3339	46.71
3	A'	3026	2872	48.87
4	A'	2219	2106	4.81
5	A'	1560	1481	0.94
6	A'	1489	1414	32.57
7	A'	1279	1214	89.44
8	A'	1086	1030	97.96
9	A'	928	881	12.37
10	A'	631	599	36.07
11	A'	550	522	5.99
12	A'	214	203	5.89
13	A"	3053	2898	47.18
14	A"	1276	1211	0.26
15	A"	1056	1002	4.86
16	A"	573	544	48.75
17	A"	318	302	7.59
18	A"	255	242	133.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.661	-0.515	0.000
C2	0.000	0.793	0.000
C3	0.520	1.887	0.000
O4	0.324	-1.536	0.000
H5	-1.312	-0.577	0.884
H6	-1.312	-0.577	-0.884
H7	1.005	2.836	0.000
H8	-0.134	-2.387	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4656	2.6772	1.4182	1.1001	1.1001	3.7426	1.9444
C2	1.4656		1.2117	2.3513	2.0928	2.0928	2.2770	3.1830
C3	2.6772	1.2117		3.4288	3.1955	3.1955	1.0655	4.3243
O4	1.4182	2.3513	3.4288		2.0926	2.0926	4.4247	0.9669
H5	1.1001	2.0928	3.1955	2.0926		1.7685	4.2189	2.3338
H6	1.1001	2.0928	3.1955	2.0926	1.7685		4.2189	2.3338
H7	3.7426	2.2770	1.0655	4.4247	4.2189	4.2189		5.3461
H8	1.9444	3.1830	4.3243	0.9669	2.3338	2.3338	5.3461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.641	C1	O4	H8	107.717
C2	C1	O4	109.232	C2	C1	H5	108.468
C2	C1	H6	108.468	C2	C3	H7	178.367
O4	C1	H5	111.779	O4	C1	H6	111.779
H5	C1	H6	106.997

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)

using model chemistry: B2PLYP/6-31G*

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	-0.115
2	C	0.239
3	C	-0.456
4	O	-0.653
5	H	0.167
6	H	0.167
7	H	0.234
8	H	0.416

	x	y	z
x	3.783	1.418	0.000
y	1.418	6.748	0.000
z	0.000	0.000	2.833

<r²>	84.490
(<r²>)^1/2	9.192

All results from a given calculation for C3H4O (2-Propyn-1-ol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (2-Propyn-1-ol)