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	hartrees
Energy at 0K	-191.342509
Energy at 298.15K	-191.345607
HF Energy	-190.723178
Nuclear repulsion energy	101.956563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3947	3677	33.71
2	A'	3556	3313	48.47
3	A'	3111	2899	41.11
4	A'	2290	2134	2.22
5	A'	1572	1464	0.89
6	A'	1493	1391	28.76
7	A'	1273	1186	90.81
8	A'	1114	1038	99.20
9	A'	938	873	12.98
10	A'	662	617	48.09
11	A'	554	516	5.08
12	A'	201	187	8.92
13	A"	3152	2936	25.64
14	A"	1294	1205	0.12
15	A"	1058	985	7.41
16	A"	611	569	61.83
17	A"	284	264	2.66
18	A"	202	188	151.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.668	-0.511	0.000
C2	0.000	0.796	0.000
C3	0.535	1.880	0.000
O4	0.314	-1.534	0.000
H5	-1.310	-0.572	0.883
H6	-1.310	-0.572	-0.883
H7	1.040	2.814	0.000
H8	-0.127	-2.387	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4676	2.6764	1.4185	1.0928	1.0928	3.7378	1.9525
C2	1.4676		1.2088	2.3511	2.0896	2.0896	2.2702	3.1852
C3	2.6764	1.2088		3.4214	3.1929	3.1929	1.0618	4.3179
O4	1.4185	2.3511	3.4214		2.0831	2.0831	4.4084	0.9599
H5	1.0928	2.0896	3.1929	2.0831		1.7656	4.2150	2.3386
H6	1.0928	2.0896	3.1929	2.0831	1.7656		4.2150	2.3386
H7	3.7378	2.2702	1.0618	4.4084	4.2150	4.2150		5.3301
H8	1.9525	3.1852	4.3179	0.9599	2.3386	2.3386	5.3301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.151	C1	O4	H8	108.826
C2	C1	O4	109.090	C2	C1	H5	108.510
C2	C1	H6	108.510	C2	C3	H7	177.828
O4	C1	H5	111.437	O4	C1	H6	111.437
H5	C1	H6	107.769

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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