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	hartrees
Energy at 0K	-191.555450
Energy at 298.15K	-191.558666
HF Energy	-190.781975
Nuclear repulsion energy	102.377926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3677	38.67
2	A'	3510	3332	54.64
3	A'	3063	2908	37.29
4	A'	2170	2060	2.91
5	A'	1537	1459	1.13
6	A'	1473	1399	23.69
7	A'	1262	1198	66.63
8	A'	1096	1040	105.50
9	A'	931	884	9.63
10	A'	685	650	35.41
11	A'	557	529	3.11
12	A'	210	200	7.88
13	A"	3091	2935	20.72
14	A"	1287	1222	0.08
15	A"	1049	996	4.82
16	A"	651	618	42.04
17	A"	314	298	2.19
18	A"	218	207	123.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.667	-0.507	0.000
C2	0.000	0.785	0.000
C3	0.536	1.868	0.000
O4	0.313	-1.523	0.000
H5	-1.307	-0.559	0.880
H6	-1.307	-0.559	-0.880
H7	1.039	2.795	0.000
H8	-0.146	-2.365	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4539	2.6621	1.4112	1.0899	1.0899	3.7172	1.9291
C2	1.4539		1.2083	2.3291	2.0711	2.0711	2.2634	3.1529
C3	2.6621	1.2083		3.3981	3.1720	3.1720	1.0554	4.2870
O4	1.4112	2.3291	3.3981		2.0807	2.0807	4.3792	0.9586
H5	1.0899	2.0711	3.1720	2.0807		1.7605	4.1872	2.3204
H6	1.0899	2.0711	3.1720	2.0807	1.7605		4.1872	2.3204
H7	3.7172	2.2634	1.0554	4.3792	4.1872	4.1872		5.2946
H8	1.9291	3.1529	4.2870	0.9586	2.3204	2.3204	5.2946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.056	C1	O4	H8	107.443
C2	C1	O4	108.754	C2	C1	H5	108.159
C2	C1	H6	108.159	C2	C3	H7	177.877
O4	C1	H5	111.952	O4	C1	H6	111.952
H5	C1	H6	107.729

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H4O (2-Propyn-1-ol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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