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	hartrees
Energy at 0K	-191.804172
Energy at 298.15K	-191.807434
HF Energy	-191.804172
Nuclear repulsion energy	102.037839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3732	38.86
2	A'	3501	3335	55.32
3	A'	3021	2878	45.13
4	A'	2271	2163	0.96
5	A'	1504	1433	1.41
6	A'	1457	1388	26.76
7	A'	1255	1195	84.31
8	A'	1108	1055	117.29
9	A'	923	880	12.78
10	A'	725	691	51.23
11	A'	564	537	4.01
12	A'	223	212	10.05
13	A"	3058	2913	25.60
14	A"	1272	1212	0.06
15	A"	1024	976	4.54
16	A"	636	606	67.42
17	A"	329	314	1.36
18	A"	225	214	156.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.661	-0.512	0.000
C2	0.000	0.795	0.000
C3	0.526	1.882	0.000
O4	0.315	-1.536	0.000
H5	-1.307	-0.570	0.888
H6	-1.307	-0.570	-0.888
H7	1.032	2.821	0.000
H8	-0.126	-2.389	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4645	2.6713	1.4142	1.0994	1.0994	3.7381	1.9520
C2	1.4645		1.2069	2.3520	2.0878	2.0878	2.2736	3.1869
C3	2.6713	1.2069		3.4237	3.1867	3.1867	1.0672	4.3203
O4	1.4142	2.3520	3.4237		2.0858	2.0858	4.4154	0.9608
H5	1.0994	2.0878	3.1867	2.0858		1.7753	4.2137	2.3435
H6	1.0994	2.0878	3.1867	2.0858	1.7753		4.2137	2.3435
H7	3.7381	2.2736	1.0672	4.4154	4.2137	4.2137		5.3375
H8	1.9520	3.1869	4.3203	0.9608	2.3435	2.3435	5.3375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.008	C1	O4	H8	109.050
C2	C1	O4	109.562	C2	C1	H5	108.191
C2	C1	H6	108.191	C2	C3	H7	177.526
O4	C1	H5	111.547	O4	C1	H6	111.547
H5	C1	H6	107.681

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.515
2	C	0.099
3	C	0.001
4	O	-0.516
5	H	0.164
6	H	0.164
7	H	0.243
8	H	0.360

	x	y	z	Total
	-2.013	-0.625	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	4.700	1.317	0.000
y	1.317	7.470	0.000
z	0.000	0.000	3.865

<r²>	84.597
(<r²>)^1/2	9.198

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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