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	hartrees
Energy at 0K	-264.310001
Energy at 298.15K	-264.312143
HF Energy	-264.310001
Nuclear repulsion energy	144.982142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3990	3603	136.38
2	A'	3672	3315	50.29
3	A'	2420	2185	121.27
4	A'	1897	1713	454.00
5	A'	1493	1348	150.19
6	A'	1266	1143	415.72
7	A'	935	844	70.02
8	A'	890	803	24.82
9	A'	693	626	14.30
10	A'	571	516	41.13
11	A'	233	210	6.44
12	A"	1002	905	20.03
13	A"	859	776	124.62
14	A"	650	587	194.17
15	A"	327	295	14.48

Atom	x (Å)	y (Å)
C1	0.000	0.478
C2	-0.258	-0.934
C3	-0.500	-2.101
O4	1.318	0.757
O5	-0.848	1.342
H6	-0.717	-3.133
H7	1.506	1.693

	C1	C2	C3	O4	O5	H6	H7
C1		1.4356	2.6270	1.3469	1.2102	3.6809	1.9349
C2	1.4356		1.1916	2.3116	2.3510	2.2456	3.1646
C3	2.6270	1.1916		3.3869	3.4603	1.0540	4.2917
O4	1.3469	2.3116	3.3869		2.2430	4.3894	0.9551
O5	1.2102	2.3510	3.4603	2.2430		4.4761	2.3795
H6	3.6809	2.2456	1.0540	4.3894	4.4761		5.3129
H7	1.9349	3.1646	4.2917	0.9551	2.3795	5.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.660	C1	O4	H7	113.299
C2	C1	O4	112.311	C2	C1	O5	125.177
C2	C3	H6	179.819	O4	C1	O5	122.512

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

using model chemistry: HF/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	0.816
2	C	-0.066
3	C	-0.382
4	O	-0.701
5	O	-0.500
6	H	0.379
7	H	0.454

	x	y	z	Total
	1.212	-1.641	0.000	2.040
CHELPG
AIM
ESP

	x	y	z
x	3.508	0.433	0.000
y	0.433	7.280	0.000
z	0.000	0.000	1.733

<r²>	105.508
(<r²>)^1/2	10.272

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

using model chemistry: HF/6-31G

States and conformations

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