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	hartrees
Energy at 0K	-193.983764
Energy at 298.15K	-193.988699
Nuclear repulsion energy	146.205280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3391	3383	54.84
2	A	3146	3138	24.67
3	A	3056	3049	13.09
4	A	3050	3043	10.40
5	A	2144	2138	19.58
6	A	1469	1465	0.88
7	A	1348	1345	4.18
8	A	1177	1174	0.41
9	A	1113	1110	0.46
10	A	1020	1017	7.87
11	A	932	929	18.42
12	A	796	794	0.94
13	A	733	731	3.49
14	A	591	590	50.23
15	A	483	482	3.34
16	A	192	191	0.84
17	A	3130	3123	0.02
18	A	3052	3044	28.10
19	A	1443	1440	2.82
20	A	1177	1174	0.69
21	A	1079	1076	1.78
22	A	1036	1034	6.67
23	A	852	850	0.10
24	A	787	785	10.42
25	A	529	528	42.19
26	A	471	470	11.73
27	A	197	196	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	-1.097	-0.303	0.000
H3	-0.293	1.684	0.000
C4	1.299	0.307	0.755
C5	1.299	0.307	-0.755
C6	-2.022	-1.087	0.000
H7	-2.838	-1.778	0.000
H8	1.785	1.131	1.280
H9	1.345	-0.651	1.271
H10	1.785	1.131	-1.280
H11	1.345	-0.651	-1.271

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4401	1.0933	1.5369	1.5369	2.6537	3.7230	2.2527	2.2508	2.2527	2.2508
C2	1.4401		2.1429	2.5850	2.5850	1.2136	2.2829	3.4637	2.7742	3.4637	2.7742
H3	1.0933	2.1429		2.2361	2.2361	3.2665	4.2972	2.5026	3.1227	2.5026	3.1227
C4	1.5369	2.5850	2.2361		1.5101	3.6807	4.6946	1.0907	1.0896	2.2485	2.2416
C5	1.5369	2.5850	2.2361	1.5101		3.6807	4.6946	2.2485	2.2416	1.0907	1.0896
C6	2.6537	1.2136	3.2665	3.6807	3.6807		1.0693	4.5886	3.6251	4.5886	3.6251
H7	3.7230	2.2829	4.2972	4.6946	4.6946	1.0693		5.6105	4.5147	5.6105	4.5147
H8	2.2527	3.4637	2.5026	1.0907	2.2485	4.5886	5.6105		1.8359	2.5600	3.1426
H9	2.2508	2.7742	3.1227	1.0896	2.2416	3.6251	4.5147	1.8359		3.1426	2.5411
H10	2.2527	3.4637	2.5026	2.2485	1.0907	4.5886	5.6105	2.5600	3.1426		1.8359
H11	2.2508	2.7742	3.1227	2.2416	1.0896	3.6251	4.5147	3.1426	2.5411	1.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.894	C1	C4	C5	60.575
C1	C4	H8	117.012	C1	C4	H9	116.929
C1	C5	C4	60.575	C1	C5	H10	117.012
C1	C5	H11	116.929	C2	C1	H3	114.838
C2	C1	C4	120.489	C2	C1	C5	120.489
C2	C6	H7	179.973	H3	C1	C4	115.427
H3	C1	C5	115.427	C4	C1	C5	58.850
C4	C5	H10	118.769	C4	C5	H11	118.233
C5	C4	H8	118.769	C5	C4	H9	118.233
H8	C4	H9	114.712	H10	C5	H11	114.712

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: BLYP/6-311G*

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	-0.335
2	C	0.069
3	H	0.217
4	C	-0.383
5	C	-0.383
6	C	-0.256
7	H	0.226
8	H	0.208
9	H	0.215
10	H	0.208
11	H	0.215

	x	y	z	Total
	0.816	0.406	0.000	0.912
CHELPG
AIM
ESP

<r²>	122.623
(<r²>)^1/2	11.074

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)