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	hartrees
Energy at 0K	-265.826466
Energy at 298.15K	-265.828186
HF Energy	-265.826466
Nuclear repulsion energy	144.764382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3620	101.03
2	A'	3502	3366	55.60
3	A'	2259	2172	70.00
4	A'	1859	1787	345.95
5	A'	1392	1338	139.70
6	A'	1207	1161	321.86
7	A'	842	809	32.61
8	A'	695	668	34.55
9	A'	597	574	6.89
10	A'	530	509	27.96
11	A'	192	184	5.08
12	A"	791	760	60.46
13	A"	745	716	17.84
14	A"	615	591	79.39
15	A"	255	246	8.09

Atom	x (Å)	y (Å)
C1	0.000	0.491
C2	-0.211	-0.941
C3	-0.458	-2.124
O4	1.304	0.799
O5	-0.886	1.306
H6	-0.669	-3.174
H7	1.341	1.769

	C1	C2	C3	O4	O5	H6	H7
C1		1.4478	2.6551	1.3393	1.2035	3.7264	1.8522
C2	1.4478		1.2085	2.3067	2.3464	2.2800	3.1230
C3	2.6551	1.2085		3.4127	3.4568	1.0715	4.2887
O4	1.3393	2.3067	3.4127		2.2471	4.4362	0.9711
O5	1.2035	2.3464	3.4568	2.2471		4.4860	2.2739
H6	3.7264	2.2800	1.0715	4.4362	4.4860		5.3368
H7	1.8522	3.1230	4.2887	0.9711	2.2739	5.3368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.569	C1	O4	H7	105.473
C2	C1	O4	111.653	C2	C1	O5	124.247
C2	C3	H6	179.559	O4	C1	O5	124.100

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

using model chemistry: B1B95/cc-pVDZ

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	0.029
2	C	0.453
3	C	-0.289
4	O	-0.154
5	O	-0.218
6	H	0.016
7	H	0.162

	x	y	z	Total
	1.212	-0.942	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	4.103	0.748	0.000
y	0.748	8.141	0.000
z	0.000	0.000	2.367

<r²>	105.277
(<r²>)^1/2	10.260

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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