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	hartrees
Energy at 0K	-265.680352
Energy at 298.15K	-265.681896
HF Energy	-265.680352
Nuclear repulsion energy	143.754711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3600	68.45
2	A'	3407	3376	53.00
3	A'	2158	2138	53.74
4	A'	1743	1727	294.05
5	A'	1322	1310	71.27
6	A'	1130	1119	363.07
7	A'	808	800	21.18
8	A'	643	637	39.58
9	A'	578	572	3.96
10	A'	513	508	26.75
11	A'	185	184	5.45
12	A"	750	743	64.77
13	A"	686	680	10.75
14	A"	582	577	80.35
15	A"	230	228	7.81

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.210	-0.943
C3	-0.471	-2.127
O4	1.324	0.799
O5	-0.895	1.311
H6	-0.699	-3.174
H7	1.358	1.778

	C1	C2	C3	O4	O5	H6	H7
C1		1.4465	2.6575	1.3596	1.2159	3.7284	1.8723
C2	1.4465		1.2127	2.3205	2.3560	2.2840	3.1397
C3	2.6575	1.2127		3.4327	3.4641	1.0713	4.3118
O4	1.3596	2.3205	3.4327		2.2773	4.4581	0.9791
O5	1.2159	2.3560	3.4641	2.2773		4.4893	2.3009
H6	3.7284	2.2840	1.0713	4.4581	4.4893		5.3616
H7	1.8723	3.1397	4.3118	0.9791	2.3009	5.3616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.860	C1	O4	H7	105.205
C2	C1	O4	111.537	C2	C1	O5	124.249
C2	C3	H6	179.788	O4	C1	O5	124.214

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

using model chemistry: PBEPBE/6-311G**

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	0.177
2	C	0.103
3	C	-0.105
4	O	-0.271
5	O	-0.276
6	H	0.120
7	H	0.252

	x	y	z	Total
	1.142	-0.932	0.000	1.474
CHELPG
AIM
ESP

	x	y	z
x	4.558	0.869	0.000
y	0.869	8.802	0.000
z	0.000	0.000	2.593

<r²>	106.473
(<r²>)^1/2	10.319

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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