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	hartrees
Energy at 0K	-191.863994
Energy at 298.15K	-191.867244
HF Energy	-191.863994
Nuclear repulsion energy	102.456646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3734	35.17
2	A'	3485	3332	56.61
3	A'	3011	2878	41.02
4	A'	2263	2163	0.60
5	A'	1500	1434	0.83
6	A'	1465	1400	25.25
7	A'	1263	1208	76.50
8	A'	1103	1055	110.81
9	A'	920	879	10.09
10	A'	756	723	38.31
11	A'	565	541	3.17
12	A'	220	210	8.51
13	A"	3040	2907	25.12
14	A"	1272	1216	0.10
15	A"	1026	981	4.47
16	A"	659	630	47.81
17	A"	322	308	3.95
18	A"	203	194	125.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.658	-0.510	0.000
C2	0.000	0.794	0.000
C3	0.520	1.871	0.000
O4	0.317	-1.529	0.000
H5	-1.303	-0.564	0.884
H6	-1.303	-0.564	-0.884
H7	1.027	2.805	0.000
H8	-0.130	-2.375	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4607	2.6564	1.4105	1.0958	1.0958	3.7179	1.9382
C2	1.4607		1.1957	2.3454	2.0796	2.0796	2.2572	3.1720
C3	2.6564	1.1957		3.4066	3.1678	3.1678	1.0621	4.2956
O4	1.4105	2.3454	3.4066		2.0828	2.0828	4.3918	0.9566
H5	1.0958	2.0796	3.1678	2.0828		1.7679	4.1901	2.3315
H6	1.0958	2.0796	3.1678	2.0828	1.7679		4.1901	2.3315
H7	3.7179	2.2572	1.0621	4.3918	4.1901	4.1901		5.3073
H8	1.9382	3.1720	4.2956	0.9566	2.3315	2.3315	5.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.019	C1	O4	H8	108.401
C2	C1	O4	109.528	C2	C1	H5	108.017
C2	C1	H6	108.017	C2	C3	H7	177.295
O4	C1	H5	111.793	O4	C1	H6	111.793
H5	C1	H6	107.543

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.056
2	C	-0.009
3	C	-0.173
4	O	-0.310
5	H	0.065
6	H	0.065
7	H	0.119
8	H	0.189

	x	y	z	Total
	-1.749	-0.716	0.000	1.890
CHELPG
AIM
ESP

	x	y	z
x	4.721	1.266	0.000
y	1.266	7.497	0.000
z	0.000	0.000	3.837

<r²>	83.862
(<r²>)^1/2	9.158

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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