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	hartrees
Energy at 0K	-264.321648
Energy at 298.15K	-264.323456
HF Energy	-264.321648
Nuclear repulsion energy	143.823671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3396	51.01
2	A'	3513	3361	48.25
3	A'	2275	2177	67.29
4	A'	1784	1707	226.52
5	A'	1393	1333	72.41
6	A'	1127	1078	376.45
7	A'	820	784	25.15
8	A'	775	741	42.74
9	A'	614	587	11.04
10	A'	517	494	30.47
11	A'	188	180	5.76
12	A"	854	817	3.76
13	A"	794	760	86.41
14	A"	625	598	131.69
15	A"	287	275	15.26

Atom	x (Å)	y (Å)
C1	0.000	0.479
C2	-0.229	-0.937
C3	-0.536	-2.099
O4	1.343	0.742
O5	-0.854	1.352
H6	-0.788	-3.130
H7	1.470	1.726

	C1	C2	C3	O4	O5	H6	H7
C1		1.4350	2.6338	1.3679	1.2212	3.6945	1.9272
C2	1.4350		1.2019	2.2998	2.3730	2.2630	3.1589
C3	2.6338	1.2019		3.4059	3.4661	1.0612	4.3192
O4	1.3679	2.2998	3.4059		2.2800	4.4194	0.9924
O5	1.2212	2.3730	3.4661	2.2800		4.4826	2.3539
H6	3.6945	2.2630	1.0612	4.4194	4.4826		5.3553
H7	1.9272	3.1589	4.3192	0.9924	2.3539	5.3553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	174.410	C1	O4	H7	108.423
C2	C1	O4	110.245	C2	C1	O5	126.423
C2	C3	H6	178.983	O4	C1	O5	123.332

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

using model chemistry: B1B95/3-21G

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	0.515
2	C	0.104
3	C	-0.312
4	O	-0.552
5	O	-0.443
6	H	0.297
7	H	0.391

	x	y	z	Total
	0.984	-0.956	0.000	1.372
CHELPG
AIM
ESP

	x	y	z
x	3.544	0.939	0.000
y	0.939	7.432	0.000
z	0.000	0.000	1.489

<r²>	105.859
(<r²>)^1/2	10.289

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

using model chemistry: B1B95/3-21G

States and conformations

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