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	hartrees
Energy at 0K	-189.302264
Energy at 298.15K	-189.305458
Nuclear repulsion energy	100.177586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3299	31.72
2	A'	3701	3268	134.04
3	A'	3234	2856	7.66
4	A'	2430	2146	20.00
5	A'	1651	1458	0.04
6	A'	1599	1412	18.09
7	A'	1363	1203	37.43
8	A'	1146	1012	11.51
9	A'	957	845	11.98
10	A'	779	688	15.97
11	A'	555	490	0.84
12	A'	215	190	4.08
13	A"	3322	2933	6.45
14	A"	1286	1135	1.06
15	A"	1062	938	0.93
16	A"	759	670	19.61
17	A"	372	328	10.14
18	A"	296	262	66.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.509	0.000
C2	0.000	0.818	0.000
C3	0.542	1.891	0.000
O4	0.342	-1.564	0.000
H5	-1.343	-0.570	0.896
H6	-1.343	-0.570	-0.896
H7	1.028	2.854	0.000
H8	-0.251	-2.399	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4910	2.6929	1.4683	1.1165	1.1165	3.7718	1.9376
C2	1.4910		1.2019	2.4060	2.1291	2.1291	2.2807	3.2265
C3	2.6929	1.2019		3.4601	3.2267	3.2267	1.0788	4.3623
O4	1.4683	2.4060	3.4601		2.1517	2.1517	4.4703	1.0246
H5	1.1165	2.1291	3.2267	2.1517		1.7920	4.2601	2.3106
H6	1.1165	2.1291	3.2267	2.1517	1.7920		4.2601	2.3106
H7	3.7718	2.2807	1.0788	4.4703	4.2601	4.2601		5.4062
H8	1.9376	3.2265	4.3623	1.0246	2.3106	2.3106	5.4062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.672	C1	O4	H8	100.502
C2	C1	O4	108.779	C2	C1	H5	108.628
C2	C1	H6	108.628	C2	C3	H7	179.991
O4	C1	H5	111.981	O4	C1	H6	111.981
H5	C1	H6	106.740

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

using model chemistry: B1B95/STO-3G

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	-0.065
2	C	-0.041
3	C	-0.133
4	O	-0.233
5	H	0.089
6	H	0.089
7	H	0.118
8	H	0.176

	x	y	z	Total
	-1.533	-0.577	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	2.054	1.193	0.000
y	1.193	4.600	0.000
z	0.000	0.000	1.165

<r²>	85.410
(<r²>)^1/2	9.242

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

using model chemistry: B1B95/STO-3G

States and conformations

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