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	hartrees
Energy at 0K	-265.843521
Energy at 298.15K	-265.845077
HF Energy	-265.843521
Nuclear repulsion energy	144.060595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3607	67.57
2	A'	3423	3375	47.38
3	A'	2164	2134	53.52
4	A'	1735	1711	305.99
5	A'	1325	1306	61.39
6	A'	1124	1108	384.72
7	A'	804	793	17.90
8	A'	638	629	39.26
9	A'	580	572	2.81
10	A'	514	507	23.86
11	A'	184	181	5.34
12	A"	752	742	54.86
13	A"	693	684	16.13
14	A"	584	576	76.72
15	A"	234	231	7.52

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.216	-0.941
C3	-0.479	-2.120
O4	1.325	0.792
O5	-0.888	1.312
H6	-0.707	-3.161
H7	1.374	1.764

	C1	C2	C3	O4	O5	H6	H7
C1		1.4451	2.6510	1.3601	1.2113	3.7167	1.8753
C2	1.4451		1.2075	2.3200	2.3510	2.2736	3.1381
C3	2.6510	1.2075		3.4258	3.4560	1.0661	4.3032
O4	1.3601	2.3200	3.4258		2.2732	4.4453	0.9731
O5	1.2113	2.3510	3.4560	2.2732		4.4769	2.3060
H6	3.7167	2.2736	1.0661	4.4453	4.4769		5.3468
H7	1.8753	3.1381	4.3032	0.9731	2.3060	5.3468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.536	C1	O4	H7	105.669
C2	C1	O4	111.782	C2	C1	O5	124.102
C2	C3	H6	173.045	O4	C1	O5	124.116

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

using model chemistry: B97D3/cc-pVTZ

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	0.245
2	C	0.071
3	C	-0.161
4	O	-0.228
5	O	-0.275
6	H	0.125
7	H	0.222

	x	y	z	Total
	1.188	-1.032	0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	5.155	0.800	0.000
y	0.800	9.139	0.000
z	0.000	0.000	3.298

<r²>	106.140
(<r²>)^1/2	10.302

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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