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	hartrees
Energy at 0K	-264.334052
Energy at 298.15K	-264.335887
HF Energy	-264.334052
Nuclear repulsion energy	143.720955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3422	61.65
2	A'	3509	3326	50.51
3	A'	2289	2169	68.77
4	A'	1800	1706	237.78
5	A'	1408	1334	71.40
6	A'	1143	1083	388.30
7	A'	821	778	29.70
8	A'	789	748	45.14
9	A'	620	588	11.60
10	A'	526	499	28.06
11	A'	193	183	6.16
12	A"	869	824	5.60
13	A"	798	756	93.96
14	A"	629	596	135.72
15	A"	290	275	15.82

Atom	x (Å)	y (Å)
C1	0.000	0.476
C2	-0.186	-0.955
C3	-0.493	-2.115
O4	1.325	0.802
O5	-0.893	1.311
H6	-0.820	-3.126
H7	1.438	1.787

	C1	C2	C3	O4	O5	H6	H7
C1		1.4436	2.6378	1.3646	1.2222	3.6950	1.9453
C2	1.4436		1.1997	2.3176	2.3738	2.2621	3.1866
C3	2.6378	1.1997		3.4374	3.4489	1.0632	4.3534
O4	1.3646	2.3176	3.4374		2.2758	4.4763	0.9911
O5	1.2222	2.3738	3.4489	2.2758		4.4378	2.3789
H6	3.6950	2.2621	1.0632	4.4763	4.4378		5.4074
H7	1.9453	3.1866	4.3534	0.9911	2.3789	5.4074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	172.543	C1	O4	H7	110.336
C2	C1	O4	111.206	C2	C1	O5	125.660
C2	C3	H6	176.920	O4	C1	O5	123.134

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

using model chemistry: wB97X-D/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	0.530
2	C	0.101
3	C	-0.333
4	O	-0.561
5	O	-0.450
6	H	0.316
7	H	0.397

	x	y	z	Total
	1.051	-0.917	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	3.485	0.870	0.000
y	0.870	7.271	0.000
z	0.000	0.000	1.482

<r²>	106.085
(<r²>)^1/2	10.300

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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