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	hartrees
Energy at 0K	-191.764130
Energy at 298.15K	-191.767485
HF Energy	-191.764130
Nuclear repulsion energy	102.094003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3622	29.90
2	A'	3490	3305	55.05
3	A'	3048	2887	41.58
4	A'	2293	2172	3.03
5	A'	1538	1457	1.58
6	A'	1484	1405	29.33
7	A'	1281	1213	104.18
8	A'	1141	1080	85.58
9	A'	935	886	13.02
10	A'	701	664	38.06
11	A'	572	542	3.10
12	A'	225	213	7.36
13	A"	3077	2914	40.76
14	A"	1278	1210	0.42
15	A"	1045	990	5.01
16	A"	639	606	47.17
17	A"	352	333	3.99
18	A"	288	273	145.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.662	-0.514	0.000
C2	0.000	0.795	0.000
C3	0.529	1.877	0.000
O4	0.318	-1.530	0.000
H5	-1.312	-0.573	0.886
H6	-1.312	-0.573	-0.886
H7	1.019	2.826	0.000
H8	-0.137	-2.382	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4672	2.6716	1.4114	1.1002	1.1002	3.7392	1.9402
C2	1.4672		1.2045	2.3467	2.0918	2.0918	2.2720	3.1799
C3	2.6716	1.2045		3.4137	3.1896	3.1896	1.0676	4.3108
O4	1.4114	2.3467	3.4137		2.0873	2.0873	4.4119	0.9656
H5	1.1002	2.0918	3.1896	2.0873		1.7724	4.2147	2.3322
H6	1.1002	2.0918	3.1896	2.0873	1.7724		4.2147	2.3322
H7	3.7392	2.2720	1.0676	4.4119	4.2147	4.2147		5.3344
H8	1.9402	3.1799	4.3108	0.9656	2.3322	2.3322	5.3344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.212	C1	O4	H8	107.943
C2	C1	O4	109.197	C2	C1	H5	108.280
C2	C1	H6	108.280	C2	C3	H7	178.737
O4	C1	H5	111.816	O4	C1	H6	111.816
H5	C1	H6	107.324

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

using model chemistry: M06-2X/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	-0.138
2	C	0.294
3	C	-0.515
4	O	-0.633
5	H	0.173
6	H	0.173
7	H	0.227
8	H	0.419

	x	y	z	Total
	-1.810	-0.630	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	3.811	1.449	0.000
y	1.449	6.710	0.000
z	0.000	0.000	2.869

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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