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	hartrees
Energy at 0K	-264.314861
Energy at 298.15K	-264.316627
HF Energy	-264.314861
Nuclear repulsion energy	143.369311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3379	47.01
2	A'	3495	3353	48.32
3	A'	2253	2161	63.72
4	A'	1760	1688	216.57
5	A'	1385	1329	59.81
6	A'	1116	1070	380.88
7	A'	814	781	21.63
8	A'	754	724	44.64
9	A'	608	584	10.77
10	A'	516	495	28.58
11	A'	187	179	5.91
12	A"	839	805	2.71
13	A"	786	754	86.80
14	A"	620	595	129.26
15	A"	284	272	15.57

Atom	x (Å)	y (Å)
C1	0.000	0.480
C2	-0.222	-0.941
C3	-0.534	-2.105
O4	1.347	0.751
O5	-0.865	1.349
H6	-0.789	-3.138
H7	1.464	1.740

	C1	C2	C3	O4	O5	H6	H7
C1		1.4373	2.6395	1.3737	1.2259	3.7027	1.9315
C2	1.4373		1.2060	2.3066	2.3778	2.2697	3.1661
C3	2.6395	1.2060		3.4199	3.4699	1.0638	4.3330
O4	1.3737	2.3066	3.4199		2.2904	4.4369	0.9954
O5	1.2259	2.3778	3.4699	2.2904		4.4876	2.3611
H6	3.7027	2.2697	1.0638	4.4369	4.4876		5.3728
H7	1.9315	3.1661	4.3330	0.9954	2.3611	5.3728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	173.860	C1	O4	H7	108.173
C2	C1	O4	110.268	C2	C1	O5	126.286
C2	C3	H6	178.854	O4	C1	O5	123.446

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

using model chemistry: B3PW91/3-21G*

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	0.494
2	C	0.112
3	C	-0.315
4	O	-0.544
5	O	-0.442
6	H	0.304
7	H	0.390

	x	y	z	Total
	0.998	-0.922	0.000	1.358
CHELPG
AIM
ESP

	x	y	z
x	3.594	0.969	0.000
y	0.969	7.538	0.000
z	0.000	0.000	1.501

<r²>	106.376
(<r²>)^1/2	10.314

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

using model chemistry: B3PW91/3-21G*

States and conformations

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