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	hartrees
Energy at 0K	-191.810148
Energy at 298.15K	-191.812993
HF Energy	-191.810148
Nuclear repulsion energy	101.616036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3683	15.53
2	A'	3431	3381	51.79
3	A'	2915	2873	55.88
4	A'	2183	2151	0.82
5	A'	1469	1448	2.05
6	A'	1416	1395	24.43
7	A'	1226	1209	67.45
8	A'	997	982	127.14
9	A'	895	882	5.52
10	A'	659	650	37.75
11	A'	536	528	4.05
12	A'	200	197	8.40
13	A"	2935	2893	37.35
14	A"	1217	1199	0.07
15	A"	994	979	6.45
16	A"	559	551	51.68
17	A"	225	222	31.30
18	A"	146	144	99.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.662	-0.500	0.000
C2	0.000	0.797	0.000
C3	0.532	1.882	0.000
O4	0.320	-1.549	0.000
H5	-1.312	-0.564	0.890
H6	-1.312	-0.564	-0.890
H7	1.005	2.837	0.000
H8	-0.164	-2.387	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4565	2.6644	1.4366	1.1039	1.1039	3.7306	1.9515
C2	1.4565		1.2079	2.3684	2.0894	2.0894	2.2742	3.1886
C3	2.6644	1.2079		3.4376	3.1896	3.1896	1.0662	4.3251
O4	1.4366	2.3684	3.4376		2.1039	2.1039	4.4398	0.9672
H5	1.1039	2.0894	3.1896	2.1039		1.7790	4.2106	2.3314
H6	1.1039	2.0894	3.1896	2.1039	1.7790		4.2106	2.3314
H7	3.7306	2.2742	1.0662	4.4398	4.2106	4.2106		5.3535
H8	1.9515	3.1886	4.3251	0.9672	2.3314	2.3314	5.3535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.132	C1	O4	H8	106.922
C2	C1	O4	109.891	C2	C1	H5	108.601
C2	C1	H6	108.601	C2	C3	H7	179.814
O4	C1	H5	111.139	O4	C1	H6	111.139
H5	C1	H6	107.378

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

using model chemistry: B97D3/TZVP

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	-0.279
2	C	0.070
3	C	-0.072
4	O	-0.353
5	H	0.118
6	H	0.118
7	H	0.135
8	H	0.263

	x	y	z	Total
	-1.890	-0.596	0.000	1.982
CHELPG
AIM
ESP

	x	y	z
x	4.763	1.473	0.000
y	1.473	7.884	0.000
z	0.000	0.000	3.777

<r²>	85.078
(<r²>)^1/2	9.224

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

using model chemistry: B97D3/TZVP

States and conformations

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