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	hartrees
Energy at 0K	-115.780103
Energy at 298.15K	-115.774836
HF Energy	-115.248342
Nuclear repulsion energy	53.262950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3617	3617	44.29
2	A₁	3314	3314	7.95
3	A₁	1921	1921	18.76
4	A₁	1581	1581	0.40
5	A₁	1097	1097	3.84
6	B₁	647	647	41.64
7	B₁	421	421	36.68
8	B₁	359	359	19.58
9	B₂	3413	3413	4.82
10	B₂	1111	1111	1.38
11	B₂	657	657	51.32
12	B₂	360	360	4.20

Atom	y (Å)	z (Å)
C1	0.000	-1.261
C2	0.000	0.121
C3	0.000	1.343
H4	0.925	-1.813
H5	-0.925	-1.813
H6	0.000	2.403

	C1	C2	C3	H4	H5	H6
C1		1.3826	2.6045	1.0765	1.0765	3.6638
C2	1.3826		1.2220	2.1436	2.1436	2.2812
C3	2.6045	1.2220		3.2886	3.2886	1.0593
H4	1.0765	2.1436	3.2886		1.8490	4.3154
H5	1.0765	2.1436	3.2886	1.8490		4.3154
H6	3.6638	2.2812	1.0593	4.3154	4.3154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.813
C2	C1	H5	120.813	C2	C3	H6	180.000
H4	C1	H5	118.375

All results from a given calculation for C₃H₃ (Propargyl radical)

using model chemistry: CBS-Q

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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All results from a given calculation for C3H3 (Propargyl radical)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₃H₃ (Propargyl radical)