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	hartrees
Energy at 0K	-265.754965
Energy at 298.15K	-265.756477
HF Energy	-265.754965
Nuclear repulsion energy	143.387970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3605	75.89
2	A'	3432	3373	48.51
3	A'	2170	2133	59.90
4	A'	1730	1700	354.48
5	A'	1318	1295	83.29
6	A'	1132	1112	394.35
7	A'	808	794	17.40
8	A'	609	599	49.22
9	A'	573	564	3.57
10	A'	511	502	26.70
11	A'	180	176	5.72
12	A"	748	735	57.25
13	A"	662	651	21.65
14	A"	592	582	97.35
15	A"	245	241	7.28

Atom	x (Å)	y (Å)
C1	0.000	0.487
C2	-0.214	-0.943
C3	-0.475	-2.133
O4	1.327	0.799
O5	-0.895	1.318
H6	-0.702	-3.179
H7	1.377	1.775

	C1	C2	C3	O4	O5	H6	H7
C1		1.4462	2.6623	1.3635	1.2212	3.7324	1.8853
C2	1.4462		1.2176	2.3262	2.3614	2.2882	3.1493
C3	2.6623	1.2176		3.4413	3.4759	1.0706	4.3238
O4	1.3635	2.3262	3.4413		2.2820	4.4657	0.9766
O5	1.2212	2.3614	3.4759	2.2820		4.5008	2.3176
H6	3.7324	2.2882	1.0706	4.4657	4.5008		5.3720
H7	1.8853	3.1493	4.3238	0.9766	2.3176	5.3720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.699	C1	O4	H7	106.352
C2	C1	O4	111.879	C2	C1	O5	124.227
C2	C3	H6	172.554	O4	C1	O5	123.894

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

using model chemistry: B97D3/6-31+G**

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	0.337
2	C	0.427
3	C	-0.585
4	O	-0.390
5	O	-0.386
6	H	0.227
7	H	0.370

	x	y	z	Total
	1.168	-1.198	0.000	1.674
CHELPG
AIM
ESP

	x	y	z
x	5.466	0.694	0.000
y	0.694	9.575	0.000
z	0.000	0.000	3.412

<r²>	107.243
(<r²>)^1/2	10.356

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

using model chemistry: B97D3/6-31+G**

States and conformations

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