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	hartrees
Energy at 0K	-193.781925
Energy at 298.15K	-193.786925
Nuclear repulsion energy	146.119938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3400	77.51
2	A	3178	3160	7.48
3	A	3079	3061	6.64
4	A	3074	3056	3.96
5	A	2165	2152	20.44
6	A	1429	1421	0.64
7	A	1325	1317	3.13
8	A	1187	1180	0.84
9	A	1094	1088	0.24
10	A	1007	1001	4.51
11	A	957	952	19.92
12	A	790	786	0.94
13	A	739	735	1.63
14	A	625	621	38.50
15	A	481	478	4.32
16	A	190	189	0.91
17	A	3164	3146	0.20
18	A	3071	3053	13.16
19	A	1382	1374	2.66
20	A	1146	1140	0.56
21	A	1053	1046	2.00
22	A	1016	1010	4.84
23	A	868	863	3.09
24	A	792	788	5.49
25	A	565	562	43.21
26	A	486	483	0.18
27	A	199	197	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.618	0.153	0.000
C2	-0.560	0.981	0.000
H3	1.570	0.708	0.000
C4	0.618	-1.178	0.753
C5	0.618	-1.178	-0.753
C6	-1.560	1.687	0.000
H7	-2.442	2.309	0.000
H8	1.544	-1.451	1.280
H9	-0.311	-1.453	1.270
H10	1.544	-1.451	-1.280
H11	-0.311	-1.453	-1.270

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4397	1.1019	1.5288	1.5288	2.6648	3.7436	2.2508	2.2483	2.2508	2.2483
C2	1.4397		2.1472	2.5716	2.5716	1.2251	2.3039	3.4605	2.7561	3.4605	2.7561
H3	1.1019	2.1472		2.2425	2.2425	3.2802	4.3200	2.5098	3.1339	2.5098	3.1339
C4	1.5288	2.5716	2.2425		1.5058	3.6773	4.6999	1.0994	1.0988	2.2500	2.2435
C5	1.5288	2.5716	2.2425	1.5058		3.6773	4.6999	2.2500	2.2435	1.0994	1.0988
C6	2.6648	1.2251	3.2802	3.6773	3.6773		1.0788	4.5959	3.6100	4.5959	3.6100
H7	3.7436	2.3039	4.3200	4.6999	4.6999	1.0788		5.6268	4.5056	5.6268	4.5056
H8	2.2508	3.4605	2.5098	1.0994	2.2500	4.5959	5.6268		1.8551	2.5593	3.1534
H9	2.2483	2.7561	3.1339	1.0988	2.2435	3.6100	4.5056	1.8551		3.1534	2.5408
H10	2.2508	3.4605	2.5098	2.2500	1.0994	4.5959	5.6268	2.5593	3.1534		1.8551
H11	2.2483	2.7561	3.1339	2.2435	1.0988	3.6100	4.5056	3.1534	2.5408	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.873	C1	C4	C5	60.496
C1	C4	H8	116.887	C1	C4	H9	116.712
C1	C5	C4	60.496	C1	C5	H10	116.887
C1	C5	H11	116.712	C2	C1	H3	114.652
C2	C1	C4	120.030	C2	C1	C5	120.030
C2	C6	H7	179.937	H3	C1	C4	116.002
H3	C1	C5	116.002	C4	C1	C5	59.007
C4	C5	H10	118.627	C4	C5	H11	118.095
C5	C4	H8	118.627	C5	C4	H9	118.095
H8	C4	H9	115.116	H10	C5	H11	115.116

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.209
2	C	0.491
3	H	0.032
4	C	-0.009
5	C	-0.009
6	C	-0.436
7	H	-0.028
8	H	0.039
9	H	0.045
10	H	0.039
11	H	0.045

	x	y	z	Total
	0.616	-0.720	0.000	0.948
CHELPG
AIM
ESP

	x	y	z
x	8.613	-2.814	0.000
y	-2.814	8.349	0.000
z	0.000	0.000	5.753

<r²>	122.242
(<r²>)^1/2	11.056

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)