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	hartrees
Energy at 0K	-191.720953
Energy at 298.15K	-191.724196
HF Energy	-191.720953
Nuclear repulsion energy	102.453581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3723	33.73
2	A'	3486	3351	58.97
3	A'	2994	2877	41.71
4	A'	2249	2161	0.62
5	A'	1498	1439	2.13
6	A'	1456	1399	23.68
7	A'	1251	1202	74.38
8	A'	1096	1054	113.10
9	A'	925	889	7.64
10	A'	718	690	37.97
11	A'	562	540	2.89
12	A'	215	207	8.30
13	A"	3019	2901	25.68
14	A"	1258	1209	0.12
15	A"	1026	986	4.17
16	A"	664	638	48.98
17	A"	329	316	3.50
18	A"	210	201	123.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.655	-0.509	0.000
C2	0.000	0.791	0.000
C3	0.519	1.872	0.000
O4	0.318	-1.530	0.000
H5	-1.303	-0.562	0.884
H6	-1.303	-0.562	-0.884
H7	1.010	2.814	0.000
H8	-0.134	-2.374	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4559	2.6542	1.4102	1.0976	1.0976	3.7171	1.9367
C2	1.4559		1.1984	2.3429	2.0764	2.0764	2.2612	3.1686
C3	2.6542	1.1984		3.4075	3.1660	3.1660	1.0631	4.2960
O4	1.4102	2.3429	3.4075		2.0845	2.0845	4.3990	0.9580
H5	1.0976	2.0764	3.1660	2.0845		1.7688	4.1873	2.3306
H6	1.0976	2.0764	3.1660	2.0845	1.7688		4.1873	2.3306
H7	3.7171	2.2612	1.0631	4.3990	4.1873	4.1873		5.3135
H8	1.9367	3.1686	4.2960	0.9580	2.3306	2.3306	5.3135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.922	C1	O4	H8	108.214
C2	C1	O4	109.653	C2	C1	H5	107.987
C2	C1	H6	107.987	C2	C3	H7	178.109
O4	C1	H5	111.843	O4	C1	H6	111.843
H5	C1	H6	107.368

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

using model chemistry: HSEh1PBE/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	0.010
2	C	-0.022
3	C	-0.166
4	O	-0.314
5	H	0.072
6	H	0.072
7	H	0.148
8	H	0.199

	x	y	z	Total
	-1.726	-0.705	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	4.749	1.298	0.000
y	1.298	7.648	0.000
z	0.000	0.000	3.845

<r²>	83.910
(<r²>)^1/2	9.160

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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