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	hartrees
Energy at 0K	-191.871551
Energy at 298.15K	-191.874762
HF Energy	-191.871551
Nuclear repulsion energy	102.126396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3685	19.75
2	A'	3507	3384	55.04
3	A'	2964	2860	47.19
4	A'	2248	2169	2.53
5	A'	1504	1451	1.02
6	A'	1460	1408	31.01
7	A'	1255	1211	75.26
8	A'	1070	1033	103.50
9	A'	914	882	8.35
10	A'	678	654	35.37
11	A'	557	538	2.81
12	A'	218	211	5.95
13	A"	2982	2878	40.01
14	A"	1248	1204	0.25
15	A"	1031	995	4.66
16	A"	610	588	45.35
17	A"	331	320	0.00
18	A"	231	223	116.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.654	-0.509	0.000
C2	0.000	0.794	0.000
C3	0.514	1.879	0.000
O4	0.327	-1.536	0.000
H5	-1.308	-0.578	0.885
H6	-1.308	-0.578	-0.885
H7	0.974	2.836	0.000
H8	-0.138	-2.378	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4578	2.6584	1.4204	1.1024	1.1024	3.7203	1.9391
C2	1.4578		1.2008	2.3525	2.0918	2.0918	2.2627	3.1751
C3	2.6584	1.2008		3.4197	3.1843	3.1843	1.0619	4.3069
O4	1.4204	2.3525	3.4197		2.0919	2.0919	4.4195	0.9627
H5	1.1024	2.0918	3.1843	2.0919		1.7693	4.2007	2.3223
H6	1.1024	2.0918	3.1843	2.0919	1.7693		4.2007	2.3223
H7	3.7203	2.2627	1.0619	4.4195	4.2007	4.2007		5.3317
H8	1.9391	3.1751	4.3069	0.9627	2.3223	2.3223	5.3317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.703	C1	O4	H8	107.348
C2	C1	O4	109.630	C2	C1	H5	108.782
C2	C1	H6	108.782	C2	C3	H7	179.720
O4	C1	H5	111.408	O4	C1	H6	111.408
H5	C1	H6	106.732

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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