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	hartrees
Energy at 0K	-194.014839
Energy at 298.15K	-194.019888
Nuclear repulsion energy	146.578306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3402	3392	70.96
2	A	3154	3144	13.84
3	A	3066	3057	9.56
4	A	3061	3052	6.10
5	A	2143	2137	25.65
6	A	1460	1456	0.80
7	A	1340	1336	4.33
8	A	1172	1168	0.30
9	A	1108	1105	0.38
10	A	1024	1021	6.65
11	A	927	925	17.42
12	A	793	790	0.79
13	A	730	728	2.96
14	A	632	630	43.48
15	A	488	486	7.02
16	A	196	196	1.15
17	A	3139	3129	0.05
18	A	3062	3053	21.06
19	A	1438	1434	1.71
20	A	1173	1169	0.69
21	A	1083	1080	0.98
22	A	1045	1042	5.54
23	A	852	849	0.23
24	A	786	784	9.91
25	A	568	566	50.81
26	A	498	497	0.14
27	A	202	202	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.629	0.000
C2	-1.093	-0.304	0.000
H3	-0.297	1.677	0.000
C4	1.295	0.310	0.754
C5	1.295	0.310	-0.754
C6	-2.016	-1.089	0.000
H7	-2.829	-1.779	0.000
H8	1.778	1.132	1.275
H9	1.342	-0.647	1.265
H10	1.778	1.132	-1.275
H11	1.342	-0.647	-1.265

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4378	1.0892	1.5323	1.5323	2.6489	3.7149	2.2450	2.2428	2.2450	2.2428
C2	1.4378		2.1357	2.5789	2.5789	1.2112	2.2771	3.4546	2.7656	3.4546	2.7656
H3	1.0892	2.1357		2.2302	2.2302	3.2567	4.2840	2.4957	3.1127	2.4957	3.1127
C4	1.5323	2.5789	2.2302		1.5071	3.6729	4.6838	1.0868	1.0859	2.2414	2.2345
C5	1.5323	2.5789	2.2302	1.5071		3.6729	4.6838	2.2414	2.2345	1.0868	1.0859
C6	2.6489	1.2112	3.2567	3.6729	3.6729		1.0659	4.5776	3.6157	4.5776	3.6157
H7	3.7149	2.2771	4.2840	4.6838	4.6838	1.0659		5.5966	4.5030	5.5966	4.5030
H8	2.2450	3.4546	2.4957	1.0868	2.2414	4.5776	5.5966		1.8317	2.5499	3.1317
H9	2.2428	2.7656	3.1127	1.0859	2.2345	3.6157	4.5030	1.8317		3.1317	2.5304
H10	2.2450	3.4546	2.4957	2.2414	1.0868	4.5776	5.5966	2.5499	3.1317		1.8317
H11	2.2428	2.7656	3.1127	2.2345	1.0859	3.6157	4.5030	3.1317	2.5304	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.858	C1	C4	C5	60.543
C1	C4	H8	116.976	C1	C4	H9	116.852
C1	C5	C4	60.543	C1	C5	H10	116.976
C1	C5	H11	116.852	C2	C1	H3	114.674
C2	C1	C4	120.492	C2	C1	C5	120.492
C2	C6	H7	179.973	H3	C1	C4	115.541
H3	C1	C5	115.541	C4	C1	C5	58.915
C4	C5	H10	118.669	C4	C5	H11	118.111
C5	C4	H8	118.669	C5	C4	H9	118.111
H8	C4	H9	114.931	H10	C5	H11	114.931

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: BLYP/cc-pVTZ

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	-0.035
2	C	0.020
3	H	0.104
4	C	-0.178
5	C	-0.178
6	C	-0.241
7	H	0.118
8	H	0.095
9	H	0.101
10	H	0.095
11	H	0.101

	x	y	z	Total
	0.886	0.444	0.000	0.991
CHELPG
AIM
ESP

<r²>	122.253
(<r²>)^1/2	11.057

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)