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	hartrees
Energy at 0K	-265.865611
Energy at 298.15K	-265.867310
HF Energy	-265.865611
Nuclear repulsion energy	144.910951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3642	94.20
2	A'	3478	3349	52.34
3	A'	2231	2149	67.74
4	A'	1824	1757	355.91
5	A'	1372	1321	106.32
6	A'	1187	1143	371.80
7	A'	834	803	30.77
8	A'	701	675	39.17
9	A'	604	581	6.50
10	A'	533	513	27.47
11	A'	194	187	5.82
12	A"	784	755	70.74
13	A"	745	717	16.40
14	A"	595	573	86.69
15	A"	244	235	9.17

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.216	-0.940
C3	-0.465	-2.115
O4	1.308	0.793
O5	-0.883	1.306
H6	-0.680	-3.158
H7	1.362	1.760

	C1	C2	C3	O4	O5	H6	H7
C1		1.4455	2.6458	1.3433	1.2026	3.7103	1.8628
C2	1.4455		1.2015	2.3082	2.3427	2.2663	3.1272
C3	2.6458	1.2015		3.4068	3.4464	1.0648	4.2845
O4	1.3433	2.3082	3.4068		2.2506	4.4237	0.9680
O5	1.2026	2.3427	3.4464	2.2506		4.4685	2.2907
H6	3.7103	2.2663	1.0648	4.4237	4.4685		5.3252
H7	1.8628	3.1272	4.2845	0.9680	2.2907	5.3252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.597	C1	O4	H7	106.261
C2	C1	O4	111.665	C2	C1	O5	124.171
C2	C3	H6	179.654	O4	C1	O5	124.164

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

using model chemistry: B3PW91/6-311G**

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	0.244
2	C	0.078
3	C	-0.095
4	O	-0.305
5	O	-0.316
6	H	0.128
7	H	0.266

	x	y	z	Total
	1.215	-1.008	0.000	1.578
CHELPG
AIM
ESP

	x	y	z
x	4.319	0.718	0.000
y	0.718	8.280	0.000
z	0.000	0.000	2.549

<r²>	105.192
(<r²>)^1/2	10.256

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

using model chemistry: B3PW91/6-311G**

States and conformations

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