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	hartrees
Energy at 0K	-192.859654
Energy at 298.15K	-192.864858
Nuclear repulsion energy	147.018482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3368	80.60
2	A	3214	3149	6.64
3	A	3115	3052	3.70
4	A	3105	3042	3.24
5	A	2208	2163	17.45
6	A	1474	1444	1.55
7	A	1377	1349	1.75
8	A	1231	1206	0.75
9	A	1133	1110	0.97
10	A	1056	1034	14.19
11	A	991	971	27.69
12	A	816	799	1.83
13	A	766	750	2.32
14	A	651	638	58.11
15	A	515	504	9.05
16	A	206	202	1.16
17	A	3199	3134	0.20
18	A	3109	3045	9.08
19	A	1447	1418	10.21
20	A	1182	1158	0.92
21	A	1103	1080	0.04
22	A	1070	1049	15.89
23	A	904	885	0.15
24	A	831	814	12.41
25	A	597	585	68.77
26	A	532	521	4.84
27	A	212	208	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.611	0.152	0.000
C2	-0.549	0.978	0.000
H3	1.565	0.693	0.000
C4	0.611	-1.172	0.748
C5	0.611	-1.172	-0.748
C6	-1.546	1.681	0.000
H7	-2.425	2.298	0.000
H8	1.526	-1.449	1.279
H9	-0.312	-1.445	1.266
H10	1.526	-1.449	-1.279
H11	-0.312	-1.445	-1.266

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4239	1.0968	1.5209	1.5209	2.6436	3.7175	2.2441	2.2375	2.2441	2.2375
C2	1.4239		2.1335	2.5548	2.5548	1.2198	2.2937	3.4395	2.7441	3.4395	2.7441
H3	1.0968	2.1335		2.2243	2.2243	3.2643	4.3007	2.4949	3.1141	2.4949	3.1141
C4	1.5209	2.5548	2.2243		1.4962	3.6538	4.6708	1.0932	1.0930	2.2408	2.2323
C5	1.5209	2.5548	2.2243	1.4962		3.6538	4.6708	2.2408	2.2323	1.0932	1.0930
C6	2.6436	1.2198	3.2643	3.6538	3.6538		1.0739	4.5680	3.5912	4.5680	3.5912
H7	3.7175	2.2937	4.3007	4.6708	4.6708	1.0739		5.5931	4.4809	5.5931	4.4809
H8	2.2441	3.4395	2.4949	1.0932	2.2408	4.5680	5.5931		1.8378	2.5572	3.1389
H9	2.2375	2.7441	3.1141	1.0930	2.2323	3.5912	4.4809	1.8378		3.1389	2.5320
H10	2.2441	3.4395	2.4949	2.2408	1.0932	4.5680	5.5931	2.5572	3.1389		1.8378
H11	2.2375	2.7441	3.1141	2.2323	1.0930	3.5912	4.4809	3.1389	2.5320	1.8378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.747	C1	C4	C5	60.536
C1	C4	H8	117.351	C1	C4	H9	116.787
C1	C5	C4	60.536	C1	C5	H10	117.351
C1	C5	H11	116.787	C2	C1	H3	115.031
C2	C1	C4	120.321	C2	C1	C5	120.321
C2	C6	H7	179.908	H3	C1	C4	115.412
H3	C1	C5	115.412	C4	C1	C5	58.929
C4	C5	H10	119.029	C4	C5	H11	118.283
C5	C4	H8	119.029	C5	C4	H9	118.283
H8	C4	H9	114.412	H10	C5	H11	114.412

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: LSDA/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	-0.285
2	C	0.204
3	H	0.206
4	C	-0.323
5	C	-0.323
6	C	-0.470
7	H	0.250
8	H	0.180
9	H	0.190
10	H	0.180
11	H	0.190

	x	y	z	Total
	0.571	-0.700	0.000	0.903
CHELPG
AIM
ESP

	x	y	z
x	8.004	-2.728	0.000
y	-2.728	7.505	0.000
z	0.000	0.000	5.068

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)