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	hartrees
Energy at 0K	-190.791523
Energy at 298.15K	-190.794801
Nuclear repulsion energy	101.060474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3377	49.72
2	A'	3466	3345	2.37
3	A'	2984	2879	41.12
4	A'	2257	2178	3.41
5	A'	1571	1515	0.86
6	A'	1474	1422	17.43
7	A'	1269	1224	59.61
8	A'	989	954	81.66
9	A'	900	868	15.70
10	A'	765	738	39.71
11	A'	553	534	4.02
12	A'	215	208	9.99
13	A"	3000	2894	49.93
14	A"	1272	1227	0.05
15	A"	1037	1000	1.98
16	A"	727	701	51.69
17	A"	348	336	3.72
18	A"	211	203	153.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.694	-0.485	0.000
C2	0.000	0.802	0.000
C3	0.575	1.861	0.000
O4	0.314	-1.549	0.000
H5	-1.346	-0.534	0.887
H6	-1.346	-0.534	-0.887
H7	1.078	2.795	0.000
H8	-0.184	-2.411	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4622	2.6667	1.4654	1.1021	1.1021	3.7282	1.9928
C2	1.4622		1.2045	2.3718	2.0937	2.0937	2.2660	3.2188
C3	2.6667	1.2045		3.4193	3.1954	3.1954	1.0615	4.3389
O4	1.4654	2.3718	3.4193		2.1380	2.1380	4.4107	0.9960
H5	1.1021	2.0937	3.1954	2.1380		1.7747	4.2127	2.3793
H6	1.1021	2.0937	3.1954	2.1380	1.7747		4.2127	2.3793
H7	3.7282	2.2660	1.0615	4.4107	4.2127	4.2127		5.3575
H8	1.9928	3.2188	4.3389	0.9960	2.3793	2.3793	5.3575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.819	C1	O4	H8	106.557
C2	C1	O4	108.219	C2	C1	H5	108.658
C2	C1	H6	108.658	C2	C3	H7	179.784
O4	C1	H5	111.980	O4	C1	H6	111.980
H5	C1	H6	107.254

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

using model chemistry: B3LYP/3-21G

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	-0.265
2	C	0.141
3	C	-0.354
4	O	-0.528
5	H	0.210
6	H	0.210
7	H	0.246
8	H	0.339

	x	y	z	Total
	-1.935	-0.570	0.000	2.018
CHELPG
AIM
ESP

	x	y	z
x	3.566	1.604	0.000
y	1.604	6.540	0.000
z	0.000	0.000	2.354

<r²>	84.827
(<r²>)^1/2	9.210

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

using model chemistry: B3LYP/3-21G

States and conformations

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