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	hartrees
Energy at 0K	-194.036515
Energy at 298.15K	-194.041679
Nuclear repulsion energy	146.979597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3350	64.31
2	A	3248	3112	15.77
3	A	3160	3027	9.37
4	A	3154	3022	7.47
5	A	2238	2144	13.62
6	A	1528	1464	0.31
7	A	1401	1342	5.21
8	A	1228	1176	1.08
9	A	1151	1102	0.68
10	A	1074	1028	4.72
11	A	975	934	19.70
12	A	820	785	1.30
13	A	763	731	2.66
14	A	634	607	45.31
15	A	510	488	4.65
16	A	207	199	0.64
17	A	3235	3099	0.07
18	A	3154	3022	18.93
19	A	1492	1430	1.40
20	A	1214	1163	0.47
21	A	1125	1077	1.32
22	A	1086	1040	5.76
23	A	906	868	1.27
24	A	827	793	8.40
25	A	566	542	50.95
26	A	524	502	2.18
27	A	214	205	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.614	0.150	0.000
C2	-0.561	0.982	0.000
H3	1.556	0.694	0.000
C4	0.614	-1.175	0.750
C5	0.614	-1.175	-0.750
C6	-1.545	1.685	0.000
H7	-2.414	2.302	0.000
H8	1.527	-1.449	1.271
H9	-0.302	-1.451	1.263
H10	1.527	-1.449	-1.271
H11	-0.302	-1.451	-1.263

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4397	1.0884	1.5229	1.5229	2.6486	3.7145	2.2376	2.2360	2.2376	2.2360
C2	1.4397		2.1372	2.5686	2.5686	1.2089	2.2748	3.4476	2.7542	3.4476	2.7542
H3	1.0884	2.1372		2.2239	2.2239	3.2560	4.2837	2.4920	3.1069	2.4920	3.1069
C4	1.5229	2.5686	2.2239		1.5000	3.6607	4.6712	1.0863	1.0855	2.2348	2.2290
C5	1.5229	2.5686	2.2239	1.5000		3.6607	4.6712	2.2348	2.2290	1.0863	1.0855
C6	2.6486	1.2089	3.2560	3.6607	3.6607		1.0659	4.5684	3.6021	4.5684	3.6021
H7	3.7145	2.2748	4.2837	4.6712	4.6712	1.0659		5.5869	4.4882	5.5869	4.4882
H8	2.2376	3.4476	2.4920	1.0863	2.2348	4.5684	5.5869		1.8285	2.5427	3.1255
H9	2.2360	2.7542	3.1069	1.0855	2.2290	3.6021	4.4882	1.8285		3.1255	2.5270
H10	2.2376	3.4476	2.4920	2.2348	1.0863	4.5684	5.5869	2.5427	3.1255		1.8285
H11	2.2360	2.7542	3.1069	2.2290	1.0855	3.6021	4.4882	3.1255	2.5270	1.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.798	C1	C4	C5	60.496
C1	C4	H8	117.106	C1	C4	H9	117.023
C1	C5	C4	60.496	C1	C5	H10	117.106
C1	C5	H11	117.023	C2	C1	H3	114.709
C2	C1	C4	120.198	C2	C1	C5	120.198
C2	C6	H7	179.896	H3	C1	C4	115.783
H3	C1	C5	115.783	C4	C1	C5	59.009
C4	C5	H10	118.682	C4	C5	H11	118.233
C5	C4	H8	118.682	C5	C4	H9	118.233
H8	C4	H9	114.690	H10	C5	H11	114.690

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYPultrafine/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	-0.271
2	C	0.369
3	H	0.172
4	C	-0.299
5	C	-0.299
6	C	-0.515
7	H	0.186
8	H	0.159
9	H	0.169
10	H	0.159
11	H	0.169

	x	y	z	Total
	0.531	-0.666	0.000	0.852
CHELPG
AIM
ESP

	x	y	z
x	7.872	-2.607	0.000
y	-2.607	7.526	0.000
z	0.000	0.000	5.178

<r²>	120.967
(<r²>)^1/2	10.998

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)