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	hartrees
Energy at 0K	-265.798598
Energy at 298.15K	-265.800285
HF Energy	-265.798598
Nuclear repulsion energy	144.832898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3556	87.64
2	A'	3512	3334	45.04
3	A'	2267	2152	75.85
4	A'	1866	1771	336.90
5	A'	1402	1331	125.28
6	A'	1214	1153	345.46
7	A'	843	800	32.85
8	A'	668	634	42.79
9	A'	605	575	4.97
10	A'	531	504	31.13
11	A'	196	186	4.70
12	A"	785	745	73.11
13	A"	708	672	18.06
14	A"	632	600	94.55
15	A"	261	248	6.44

Atom	x (Å)	y (Å)
C1	0.000	0.489
C2	-0.222	-0.938
C3	-0.465	-2.118
O4	1.308	0.786
O5	-0.878	1.315
H6	-0.680	-3.162
H7	1.360	1.756

	C1	C2	C3	O4	O5	H6	H7
C1		1.4445	2.6479	1.3412	1.2055	3.7140	1.8593
C2	1.4445		1.2042	2.3052	2.3469	2.2705	3.1251
C3	2.6479	1.2042		3.4019	3.4578	1.0663	4.2826
O4	1.3412	2.3052	3.4019		2.2491	4.4201	0.9721
O5	1.2055	2.3469	3.4578	2.2491		4.4818	2.2814
H6	3.7140	2.2705	1.0663	4.4201	4.4818		5.3250
H7	1.8593	3.1251	4.2826	0.9721	2.2814	5.3250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.239	C1	O4	H7	105.875
C2	C1	O4	111.632	C2	C1	O5	124.413
C2	C3	H6	179.970	O4	C1	O5	123.956

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

using model chemistry: B1B95/6-31G*

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	0.447
2	C	0.323
3	C	-0.463
4	O	-0.557
5	O	-0.429
6	H	0.245
7	H	0.434

	x	y	z	Total
	1.202	-1.054	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	3.962	0.699	0.000
y	0.699	7.964	0.000
z	0.000	0.000	2.168

<r²>	104.968
(<r²>)^1/2	10.245

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

using model chemistry: B1B95/6-31G*

States and conformations

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