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	hartrees
Energy at 0K	-265.458455
Energy at 298.15K	-265.460141
HF Energy	-264.532796
Nuclear repulsion energy	144.691049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3642	95.39
2	A'	3487	3332	47.89
3	A'	2222	2123	71.02
4	A'	1840	1758	335.11
5	A'	1399	1337	95.75
6	A'	1211	1157	352.02
7	A'	833	796	32.58
8	A'	679	648	36.42
9	A'	600	573	4.90
10	A'	536	512	24.80
11	A'	191	182	4.86
12	A"	785	750	64.26
13	A"	722	690	16.22
14	A"	597	571	83.86
15	A"	246	235	7.18

Atom	x (Å)	y (Å)
C1	0.000	0.496
C2	-0.236	-0.941
C3	-0.472	-2.121
O4	1.313	0.778
O5	-0.869	1.325
H6	-0.682	-3.163
H7	1.378	1.741

	C1	C2	C3	O4	O5	H6	H7
C1		1.4555	2.6592	1.3433	1.2011	3.7211	1.8573
C2	1.4555		1.2041	2.3140	2.3519	2.2662	3.1300
C3	2.6592	1.2041		3.4048	3.4688	1.0621	4.2826
O4	1.3433	2.3140	3.4048		2.2499	4.4166	0.9655
O5	1.2011	2.3519	3.4688	2.2499		4.4912	2.2850
H6	3.7211	2.2662	1.0621	4.4166	4.4912		5.3186
H7	1.8573	3.1300	4.2826	0.9655	2.2850	5.3186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.068	C1	O4	H7	105.946
C2	C1	O4	111.475	C2	C1	O5	124.304
C2	C3	H6	179.904	O4	C1	O5	124.221

All results from a given calculation for C₃H₂O₂ (Propiolic acid)

using model chemistry: QCISD/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 C3H2O2 (Propiolic acid)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₂O₂ (Propiolic acid)