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	hartrees
Energy at 0K	-193.803350
Energy at 298.15K	-193.808482
HF Energy	-193.590768
Nuclear repulsion energy	147.101157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3339	60.88
2	A'	3285	3118	13.69
3	A'	3198	3035	7.82
4	A'	3191	3029	6.05
5	A'	2208	2096	8.32
6	A'	1549	1470	0.34
7	A'	1417	1345	5.05
8	A'	1244	1181	1.19
9	A'	1163	1104	0.86
10	A'	1093	1038	5.15
11	A'	988	937	19.41
12	A'	830	787	1.19
13	A'	772	733	2.74
14	A'	611	580	47.96
15	A'	504	479	2.60
16	A'	202	192	0.61
17	A"	3272	3106	0.12
18	A"	3188	3026	15.83
19	A"	1511	1434	1.42
20	A"	1230	1167	0.49
21	A"	1143	1085	1.70
22	A"	1102	1046	5.53
23	A"	925	878	1.98
24	A"	842	800	8.37
25	A"	553	525	38.27
26	A"	496	471	14.69
27	A"	208	197	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.619	0.149	0.000
C2	-0.564	0.977	0.000
H3	1.554	0.702	0.000
C4	0.619	-1.167	0.749
C5	0.619	-1.167	-0.749
C6	-1.559	1.673	0.000
H7	-2.432	2.284	0.000
H8	1.530	-1.444	1.269
H9	-0.295	-1.444	1.262
H10	1.530	-1.444	-1.269
H11	-0.295	-1.444	-1.262

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4439	1.0863	1.5149	1.5149	2.6580	3.7232	2.2314	2.2286	2.2314	2.2286
C2	1.4439		2.1357	2.5613	2.5613	1.2141	2.2793	3.4436	2.7436	3.4436	2.7436
H3	1.0863	2.1357		2.2205	2.2205	3.2609	4.2880	2.4934	3.1013	2.4934	3.1013
C4	1.5149	2.5613	2.2205		1.4985	3.6567	4.6666	1.0848	1.0840	2.2313	2.2263
C5	1.5149	2.5613	2.2205	1.4985		3.6567	4.6666	2.2313	2.2263	1.0848	1.0840
C6	2.6580	1.2141	3.2609	3.6567	3.6567		1.0652	4.5682	3.5922	4.5682	3.5922
H7	3.7232	2.2793	4.2880	4.6666	4.6666	1.0652		5.5859	4.4779	5.5859	4.4779
H8	2.2314	3.4436	2.4934	1.0848	2.2313	4.5682	5.5859		1.8255	2.5373	3.1200
H9	2.2286	2.7436	3.1013	1.0840	2.2263	3.5922	4.4779	1.8255		3.1200	2.5233
H10	2.2314	3.4436	2.4934	2.2313	1.0848	4.5682	5.5859	2.5373	3.1200		1.8255
H11	2.2286	2.7436	3.1013	2.2263	1.0840	3.5922	4.4779	3.1200	2.5233	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.942	C1	C4	C5	60.357
C1	C4	H8	117.302	C1	C4	H9	117.110
C1	C5	C4	60.357	C1	C5	H10	117.302
C1	C5	H11	117.110	C2	C1	H3	114.407
C2	C1	C4	119.900	C2	C1	C5	119.900
C2	C6	H7	179.951	H3	C1	C4	116.254
H3	C1	C5	116.254	C4	C1	C5	59.286
C4	C5	H10	118.607	C4	C5	H11	118.210
C5	C4	H8	118.607	C5	C4	H9	118.210
H8	C4	H9	114.643	H10	C5	H11	114.643

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B2PLYP/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	-0.262
2	C	0.265
3	H	0.192
4	C	-0.322
5	C	-0.322
6	C	-0.493
7	H	0.229
8	H	0.173
9	H	0.184
10	H	0.173
11	H	0.184

	x	y	z
x	7.749	-2.482	0.000
y	-2.482	7.302	0.000
z	0.000	0.000	5.125

<r²>	120.814
(<r²>)^1/2	10.992

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)