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	hartrees
Energy at 0K	-191.875128
Energy at 298.15K	-191.878336
Nuclear repulsion energy	101.688177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3682	27.16
2	A'	3483	3359	59.04
3	A'	2992	2885	46.87
4	A'	2234	2154	1.25
5	A'	1505	1451	1.22
6	A'	1442	1390	29.47
7	A'	1237	1193	76.93
8	A'	1055	1017	125.52
9	A'	914	881	9.72
10	A'	677	653	48.83
11	A'	553	533	3.93
12	A'	218	210	9.46
13	A"	3018	2910	27.46
14	A"	1254	1209	0.05
15	A"	1025	989	4.48
16	A"	619	597	66.83
17	A"	327	316	0.85
18	A"	238	229	148.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.660	-0.507	0.000
C2	0.000	0.796	0.000
C3	0.520	1.887	0.000
O4	0.325	-1.543	0.000
H5	-1.306	-0.580	0.888
H6	-1.306	-0.580	-0.888
H7	0.988	2.846	0.000
H8	-0.133	-2.395	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4610	2.6698	1.4293	1.1007	1.1007	3.7361	1.9595
C2	1.4610		1.2090	2.3618	2.0950	2.0950	2.2752	3.1936
C3	2.6698	1.2090		3.4362	3.1958	3.1958	1.0663	4.3317
O4	1.4293	2.3618	3.4362		2.0919	2.0919	4.4388	0.9668
H5	1.1007	2.0950	3.1958	2.0919		1.7763	4.2175	2.3361
H6	1.1007	2.0950	3.1958	2.0919	1.7763		4.2175	2.3361
H7	3.7361	2.2752	1.0663	4.4388	4.2175	4.2175		5.3590
H8	1.9595	3.1936	4.3317	0.9668	2.3361	2.3361	5.3590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.628	C1	O4	H8	108.175
C2	C1	O4	109.589	C2	C1	H5	108.916
C2	C1	H6	108.916	C2	C3	H7	179.486
O4	C1	H5	110.885	O4	C1	H6	110.885
H5	C1	H6	107.590

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

using model chemistry: B3LYP/6-31+G**

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	-0.521
2	C	0.503
3	C	-0.330
4	O	-0.507
5	H	0.152
6	H	0.152
7	H	0.202
8	H	0.349

	x	y	z	Total
	-1.995	-0.557	0.000	2.072
CHELPG
AIM
ESP

	x	y	z
x	4.843	1.369	0.000
y	1.369	7.818	0.000
z	0.000	0.000	3.958

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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