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	hartrees
Energy at 0K	-191.817504
Energy at 298.15K	-191.820587
HF Energy	-191.817504
Nuclear repulsion energy	101.659268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3681	19.61
2	A'	3425	3373	49.70
3	A'	2922	2877	48.79
4	A'	2173	2140	0.41
5	A'	1464	1441	0.72
6	A'	1407	1386	27.24
7	A'	1222	1204	57.95
8	A'	997	982	130.46
9	A'	895	882	3.57
10	A'	669	659	35.02
11	A'	536	528	3.20
12	A'	200	197	7.94
13	A"	2942	2897	25.49
14	A"	1220	1201	0.00
15	A"	999	984	3.55
16	A"	612	602	48.47
17	A"	309	304	2.14
18	A"	201	198	111.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.659	-0.502	0.000
C2	0.000	0.796	0.000
C3	0.518	1.886	0.000
O4	0.328	-1.548	0.000
H5	-1.306	-0.575	0.889
H6	-1.306	-0.575	-0.889
H7	0.984	2.844	0.000
H8	-0.147	-2.389	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4562	2.6626	1.4375	1.1018	1.1018	3.7280	1.9552
C2	1.4562		1.2066	2.3668	2.0922	2.0922	2.2720	3.1888
C3	2.6626	1.2066		3.4390	3.1900	3.1900	1.0654	4.3265
O4	1.4375	2.3668	3.4390		2.0986	2.0986	4.4406	0.9659
H5	1.1018	2.0922	3.1900	2.0986		1.7775	4.2104	2.3289
H6	1.1018	2.0922	3.1900	2.0986	1.7775		4.2104	2.3289
H7	3.7280	2.2720	1.0654	4.4406	4.2104	4.2104		5.3540
H8	1.9552	3.1888	4.3265	0.9659	2.3289	2.3289	5.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.524	C1	O4	H8	107.255
C2	C1	O4	109.751	C2	C1	H5	108.964
C2	C1	H6	108.964	C2	C3	H7	179.493
O4	C1	H5	110.781	O4	C1	H6	110.781
H5	C1	H6	107.542

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

using model chemistry: B97D3/aug-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	0.080
2	C	0.720
3	C	-1.077
4	O	-0.415
5	H	0.145
6	H	0.145
7	H	0.288
8	H	0.114

	x	y	z	Total
	-1.732	-0.550	0.000	1.817
CHELPG
AIM
ESP

	x	y	z
x	5.838	1.150	0.000
y	1.150	8.683	0.000
z	0.000	0.000	5.002

<r²>	85.216
(<r²>)^1/2	9.231

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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