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	hartrees
Energy at 0K	-191.780607
Energy at 298.15K	-191.783637
HF Energy	-191.780607
Nuclear repulsion energy	100.937184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3545	2.94
2	A'	3417	3390	42.47
3	A'	2883	2859	59.08
4	A'	2175	2158	3.18
5	A'	1493	1481	0.97
6	A'	1430	1418	33.61
7	A'	1237	1227	74.88
8	A'	997	989	105.18
9	A'	894	886	7.59
10	A'	600	595	31.50
11	A'	529	525	7.16
12	A'	213	211	4.77
13	A"	2894	2870	57.48
14	A"	1213	1203	0.09
15	A"	1013	1005	3.41
16	A"	527	523	45.91
17	A"	312	310	3.70
18	A"	241	239	120.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.662	-0.515	0.000
C2	0.000	0.802	0.000
C3	0.527	1.899	0.000
O4	0.325	-1.553	0.000
H5	-1.325	-0.572	0.890
H6	-1.325	-0.572	-0.890
H7	1.007	2.858	0.000
H8	-0.146	-2.408	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4735	2.6904	1.4319	1.1110	1.1110	3.7631	1.9620
C2	1.4735		1.2170	2.3765	2.1054	2.1054	2.2896	3.2127
C3	2.6904	1.2170		3.4571	3.2129	3.2129	1.0727	4.3587
O4	1.4319	2.3765	3.4571		2.1154	2.1154	4.4627	0.9762
H5	1.1110	2.1054	3.2129	2.1154		1.7798	4.2416	2.3565
H6	1.1110	2.1054	3.2129	2.1154	1.7798		4.2416	2.3565
H7	3.7631	2.2896	1.0727	4.4627	4.2416	4.2416		5.3903
H8	1.9620	3.2127	4.3587	0.9762	2.3565	2.3565	5.3903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.963	C1	O4	H8	107.618
C2	C1	O4	109.750	C2	C1	H5	108.279
C2	C1	H6	108.279	C2	C3	H7	179.047
O4	C1	H5	111.964	O4	C1	H6	111.964
H5	C1	H6	106.440

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

using model chemistry: BLYP/6-31G*

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	-0.183
2	C	0.383
3	C	-0.448
4	O	-0.563
5	H	0.139
6	H	0.139
7	H	0.158
8	H	0.375

	x	y	z	Total
	-1.698	-0.530	0.000	1.779
CHELPG
AIM
ESP

	x	y	z
x	4.012	1.583	0.000
y	1.583	7.314	0.000
z	0.000	0.000	2.923

<r²>	85.580
(<r²>)^1/2	9.251

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

using model chemistry: BLYP/6-31G*

States and conformations

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