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	hartrees
Energy at 0K	-191.726080
Energy at 298.15K	-191.729129
HF Energy	-191.726080
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3583	6.81
2	A'	3442	3374	38.20
3	A'	2903	2846	65.04
4	A'	2194	2151	2.41
5	A'	1502	1473	1.19
6	A'	1444	1416	32.17
7	A'	1250	1225	78.93
8	A'	1030	1010	111.22
9	A'	903	885	8.46
10	A'	612	600	33.69
11	A'	534	523	6.83
12	A'	207	203	5.24
13	A"	2920	2862	61.49
14	A"	1230	1206	0.12
15	A"	1018	998	3.81
16	A"	538	528	48.66
17	A"	307	301	4.29
18	A"	242	237	126.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.658	-0.510	0.000
C2	0.000	0.796	0.000
C3	0.520	1.893	0.000
O4	0.329	-1.548	0.000
H5	-1.317	-0.580	0.889
H6	-1.317	-0.580	-0.889
H7	0.987	2.857	0.000
H8	-0.161	-2.389	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4629	2.6773	1.4321	1.1090	1.1090	3.7474	1.9436
C2	1.4629		1.2145	2.3666	2.1023	2.1023	2.2847	3.1895
C3	2.6773	1.2145		3.4462	3.2071	3.2071	1.0702	4.3367
O4	1.4321	2.3666	3.4462		2.1066	2.1066	4.4529	0.9744
H5	1.1090	2.1023	3.2071	2.1066		1.7788	4.2321	2.3239
H6	1.1090	2.1023	3.2071	2.1066	1.7788		4.2321	2.3239
H7	3.7474	2.2847	1.0702	4.4529	4.2321	4.2321		5.3702
H8	1.9436	3.1895	4.3367	0.9744	2.3239	2.3239	5.3702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.836	C1	O4	H8	107.275
C2	C1	O4	109.674	C2	C1	H5	108.234
C2	C1	H6	108.234	C2	C3	H7	179.101
O4	C1	H5	111.940	O4	C1	H6	111.940
H5	C1	H6	106.659

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

using model chemistry: B97D3/6-31G*

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	-0.190
2	C	0.334
3	C	-0.459
4	O	-0.585
5	H	0.158
6	H	0.158
7	H	0.193
8	H	0.391

	x	y	z	Total
	-1.736	-0.565	0.000	1.826
CHELPG
AIM
ESP

	x	y	z
x	3.980	1.551	0.000
y	1.551	7.203	0.000
z	0.000	0.000	2.927

<r²>	84.971
(<r²>)^1/2	9.218

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

using model chemistry: B97D3/6-31G*

States and conformations

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