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	hartrees
Energy at 0K	-190.792735
Energy at 298.15K	-190.796280
HF Energy	-190.792735
Nuclear repulsion energy	103.109657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4174	3783	66.14
2	A'	3618	3279	58.09
3	A'	3162	2866	48.10
4	A'	2395	2171	0.81
5	A'	1637	1484	0.56
6	A'	1584	1435	36.55
7	A'	1348	1221	119.90
8	A'	1190	1079	103.60
9	A'	957	867	18.32
10	A'	844	765	44.08
11	A'	609	552	4.42
12	A'	245	222	10.81
13	A"	3188	2890	33.82
14	A"	1379	1250	0.44
15	A"	1128	1023	7.36
16	A"	801	726	57.16
17	A"	376	341	3.86
18	A"	235	213	141.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.647	-0.518	0.000
C2	0.000	0.798	0.000
C3	0.492	1.870	0.000
O4	0.327	-1.521	0.000
H5	-1.282	-0.589	0.877
H6	-1.282	-0.589	-0.877
H7	0.966	2.812	0.000
H8	-0.089	-2.364	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4668	2.6467	1.3982	1.0849	1.0849	3.7004	1.9281
C2	1.4668		1.1802	2.3423	2.0820	2.0820	2.2337	3.1630
C3	2.6467	1.1802		3.3960	3.1566	3.1566	1.0539	4.2739
O4	1.3982	2.3423	3.3960		2.0558	2.0558	4.3802	0.9392
H5	1.0849	2.0820	3.1566	2.0558		1.7545	4.1697	2.3115
H6	1.0849	2.0820	3.1566	2.0558	1.7545		4.1697	2.3115
H7	3.7004	2.2337	1.0539	4.3802	4.1697	4.1697		5.2820
H8	1.9281	3.1630	4.2739	0.9392	2.3115	2.3115	5.2820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.482	C1	O4	H8	109.585
C2	C1	O4	109.665	C2	C1	H5	108.438
C2	C1	H6	108.438	C2	C3	H7	177.946
O4	C1	H5	111.146	O4	C1	H6	111.146
H5	C1	H6	107.920

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

using model chemistry: HF/Def2TZVPP

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	0.023
2	C	-0.285
3	C	0.115
4	O	-0.383
5	H	0.069
6	H	0.069
7	H	0.190
8	H	0.201

	x	y	z	Total
	-1.846	-0.750	0.000	1.993
CHELPG
AIM
ESP

	x	y	z
x	4.593	1.105	0.000
y	1.105	7.168	0.000
z	0.000	0.000	3.884

<r²>	83.435
(<r²>)^1/2	9.134

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

using model chemistry: HF/Def2TZVPP

States and conformations

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