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	hartrees
Energy at 0K	-35.125541
Energy at 298.15K	-35.128744
Nuclear repulsion energy	53.940636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3583	12.87
2	A'	3494	3345	49.07
3	A'	3034	2905	66.81
4	A'	2219	2124	2.55
5	A'	1508	1444	3.16
6	A'	1435	1374	19.29
7	A'	1217	1165	53.70
8	A'	1029	985	120.25
9	A'	920	881	9.86
10	A'	742	710	70.29
11	A'	532	510	4.74
12	A'	207	199	9.71
13	A"	3082	2951	49.04
14	A"	1227	1174	0.00
15	A"	1015	972	2.15
16	A"	696	667	89.75
17	A"	313	299	3.31
18	A"	231	222	208.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.686	-0.513	0.000
C2	0.000	0.804	0.000
C3	0.551	1.926	0.000
O4	0.320	-1.572	0.000
H5	-1.331	-0.582	0.897
H6	-1.331	-0.582	-0.897
H7	1.031	2.883	0.000
H8	-0.118	-2.450	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4850	2.7347	1.4605	1.1066	1.1066	3.8055	2.0188
C2	1.4850		1.2499	2.3974	2.1207	2.1207	2.3207	3.2562
C3	2.7347	1.2499		3.5054	3.2615	3.2615	1.0708	4.4267
O4	1.4605	2.3974	3.5054		2.1232	2.1232	4.5114	0.9809
H5	1.1066	2.1207	3.2615	2.1232		1.7932	4.2886	2.4010
H6	1.1066	2.1207	3.2615	2.1232	1.7932		4.2886	2.4010
H7	3.8055	2.3207	1.0708	4.5114	4.2886	4.2886		5.4554
H8	2.0188	3.2562	4.4267	0.9809	2.4010	2.4010	5.4554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.660	C1	O4	H8	110.005
C2	C1	O4	108.961	C2	C1	H5	108.953
C2	C1	H6	108.953	C2	C3	H7	179.553
O4	C1	H5	110.849	O4	C1	H6	110.849
H5	C1	H6	108.234

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

using model chemistry: B1B95/CEP-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	0.006
2	C	-0.259
3	C	-0.348
4	O	-0.451
5	H	0.149
6	H	0.149
7	H	0.410
8	H	0.344

	x	y	z	Total
	-2.423	-0.639	0.000	2.506
CHELPG
AIM
ESP

	x	y	z
x	3.890	1.629	0.000
y	1.629	7.336	0.000
z	0.000	0.000	2.659

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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