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	hartrees
Energy at 0K	-193.769701
Energy at 298.15K	-193.774656
Nuclear repulsion energy	146.370941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3427	3370	64.01
2	A	3188	3135	11.75
3	A	3095	3044	7.56
4	A	3086	3035	6.76
5	A	2173	2137	17.08
6	A	1475	1451	0.43
7	A	1357	1335	4.49
8	A	1204	1184	0.90
9	A	1117	1099	0.52
10	A	1028	1011	5.76
11	A	965	949	20.27
12	A	800	787	1.13
13	A	748	735	1.69
14	A	578	569	49.09
15	A	490	482	1.30
16	A	197	194	0.52
17	A	3173	3121	0.09
18	A	3091	3040	16.77
19	A	1441	1417	2.19
20	A	1174	1154	0.53
21	A	1079	1061	2.29
22	A	1035	1018	6.52
23	A	877	863	1.22
24	A	807	794	7.24
25	A	529	520	27.05
26	A	472	464	26.91
27	A	203	200	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.615	0.151	0.000
C2	-0.558	0.983	0.000
H3	1.568	0.695	0.000
C4	0.615	-1.180	0.752
C5	0.615	-1.180	-0.752
C6	-1.552	1.692	0.000
H7	-2.428	2.313	0.000
H8	1.535	-1.452	1.278
H9	-0.309	-1.454	1.268
H10	1.535	-1.452	-1.278
H11	-0.309	-1.454	-1.268

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4381	1.0969	1.5286	1.5286	2.6588	3.7324	2.2475	2.2450	2.2475	2.2450
C2	1.4381		2.1454	2.5728	2.5728	1.2207	2.2943	3.4561	2.7590	3.4561	2.7590
H3	1.0969	2.1454		2.2331	2.2331	3.2752	4.3107	2.4990	3.1223	2.4990	3.1223
C4	1.5286	2.5728	2.2331		1.5034	3.6752	4.6928	1.0941	1.0933	2.2451	2.2379
C5	1.5286	2.5728	2.2331	1.5034		3.6752	4.6928	2.2451	2.2379	1.0941	1.0933
C6	2.6588	1.2207	3.2752	3.6752	3.6752		1.0736	4.5877	3.6130	4.5877	3.6130
H7	3.7324	2.2943	4.3107	4.6928	4.6928	1.0736		5.6135	4.5047	5.6135	4.5047
H8	2.2475	3.4561	2.4990	1.0941	2.2451	4.5877	5.6135		1.8433	2.5563	3.1434
H9	2.2450	2.7590	3.1223	1.0933	2.2379	3.6130	4.5047	1.8433		3.1434	2.5361
H10	2.2475	3.4561	2.4990	2.2451	1.0941	4.5877	5.6135	2.5563	3.1434		1.8433
H11	2.2450	2.7590	3.1223	2.2379	1.0933	3.6130	4.5047	3.1434	2.5361	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.838	C1	C4	C5	60.544
C1	C4	H8	116.972	C1	C4	H9	116.815
C1	C5	C4	60.544	C1	C5	H10	116.972
C1	C5	H11	116.815	C2	C1	H3	114.962
C2	C1	C4	120.240	C2	C1	C5	120.240
C2	C6	H7	179.847	H3	C1	C4	115.558
H3	C1	C5	115.558	C4	C1	C5	58.912
C4	C5	H10	118.760	C4	C5	H11	118.183
C5	C4	H8	118.760	C5	C4	H9	118.183
H8	C4	H9	114.849	H10	C5	H11	114.849

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: PBEPBEultrafine/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	-0.309
2	C	0.382
3	H	0.185
4	C	-0.321
5	C	-0.321
6	C	-0.513
7	H	0.189
8	H	0.172
9	H	0.182
10	H	0.172
11	H	0.182

	x	y	z	Total
	0.565	-0.708	0.000	0.906
CHELPG
AIM
ESP

	x	y	z
x	8.141	-2.769	0.000
y	-2.769	7.796	0.000
z	0.000	0.000	5.285

<r²>	121.682
(<r²>)^1/2	11.031

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)