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	hartrees
Energy at 0K	-265.918096
Energy at 298.15K	-265.919784
HF Energy	-265.918096
Nuclear repulsion energy	144.068915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3587	86.15
2	A'	3475	3371	56.83
3	A'	2232	2165	65.71
4	A'	1811	1757	326.20
5	A'	1370	1329	95.15
6	A'	1185	1149	358.47
7	A'	828	803	27.60
8	A'	679	658	34.54
9	A'	592	575	5.08
10	A'	526	511	25.91
11	A'	192	187	4.73
12	A"	779	755	59.03
13	A"	732	710	14.30
14	A"	607	588	79.47
15	A"	257	250	7.42

Atom	x (Å)	y (Å)
C1	0.000	0.492
C2	-0.216	-0.944
C3	-0.470	-2.129
O4	1.315	0.797
O5	-0.886	1.316
H6	-0.687	-3.180
H7	1.361	1.771

	C1	C2	C3	O4	O5	H6	H7
C1		1.4523	2.6627	1.3503	1.2094	3.7356	1.8679
C2	1.4523		1.2116	2.3185	2.3572	2.2848	3.1401
C3	2.6627	1.2116		3.4275	3.4695	1.0731	4.3087
O4	1.3503	2.3185	3.4275		2.2614	4.4525	0.9758
O5	1.2094	2.3572	3.4695	2.2614		4.4999	2.2922
H6	3.7356	2.2848	1.0731	4.4525	4.4999		5.3582
H7	1.8679	3.1401	4.3087	0.9758	2.2922	5.3582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.414	C1	O4	H7	105.708
C2	C1	O4	111.581	C2	C1	O5	124.391
C2	C3	H6	179.559	O4	C1	O5	124.028

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.003
2	C	0.501
3	C	-0.304
4	O	-0.145
5	O	-0.205
6	H	0.001
7	H	0.154

	x	y	z	Total
	1.185	-0.956	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	4.172	0.816	0.000
y	0.816	8.289	0.000
z	0.000	0.000	2.363

<r²>	106.164
(<r²>)^1/2	10.304

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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