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	hartrees
Energy at 0K	-190.581107
Energy at 298.15K	-190.584462
HF Energy	-190.581107
Nuclear repulsion energy	101.386875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3405	2.72
2	A'	3513	3385	52.75
3	A'	3003	2893	37.38
4	A'	2273	2190	2.74
5	A'	1568	1510	1.32
6	A'	1481	1427	14.18
7	A'	1276	1229	59.87
8	A'	1023	986	85.21
9	A'	916	883	15.22
10	A'	782	753	42.70
11	A'	563	542	4.47
12	A'	218	210	11.19
13	A"	3026	2915	43.48
14	A"	1281	1234	0.04
15	A"	1039	1001	1.81
16	A"	745	717	55.20
17	A"	356	343	4.55
18	A"	234	225	165.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.686	-0.489	0.000
C2	0.000	0.801	0.000
C3	0.587	1.854	0.000
O4	0.295	-1.545	0.000
H5	-1.346	-0.504	0.884
H6	-1.346	-0.504	-0.884
H7	1.093	2.788	0.000
H8	-0.163	-2.416	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4613	2.6667	1.4413	1.1037	1.1037	3.7290	1.9970
C2	1.4613		1.2055	2.3646	2.0734	2.0734	2.2678	3.2214
C3	2.6667	1.2055		3.4117	3.1752	3.1752	1.0623	4.3357
O4	1.4413	2.3646	3.4117		2.1350	2.1350	4.4059	0.9840
H5	1.1037	2.0734	3.1752	2.1350		1.7688	4.1921	2.4163
H6	1.1037	2.0734	3.1752	2.1350	1.7688		4.1921	2.4163
H7	3.7290	2.2678	1.0623	4.4059	4.1921	4.1921		5.3535
H8	1.9970	3.2214	4.3357	0.9840	2.4163	2.4163	5.3535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.879	C1	O4	H8	109.405
C2	C1	O4	109.103	C2	C1	H5	107.044
C2	C1	H6	107.044	C2	C3	H7	179.356
O4	C1	H5	113.386	O4	C1	H6	113.386
H5	C1	H6	106.505

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

using model chemistry: HSEh1PBE/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	-0.303
2	C	0.119
3	C	-0.376
4	O	-0.546
5	H	0.235
6	H	0.235
7	H	0.281
8	H	0.355

	x	y	z	Total
	-1.985	-0.611	0.000	2.077
CHELPG
AIM
ESP

	x	y	z
x	3.551	1.598	0.000
y	1.598	6.455	0.000
z	0.000	0.000	2.356

<r²>	84.337
(<r²>)^1/2	9.183

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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