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	hartrees
Energy at 0K	-191.539916
Energy at 298.15K	-191.544748
Nuclear repulsion energy	143.938554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3316	134.47
2	A	3451	3193	0.18
3	A	3317	3069	1.90
4	A	3299	3052	4.01
5	A	2303	2130	3.47
6	A	1575	1457	0.15
7	A	1418	1312	7.78
8	A	1244	1151	0.84
9	A	1164	1077	0.39
10	A	1152	1065	2.42
11	A	1000	925	5.18
12	A	828	766	0.25
13	A	784	726	1.23
14	A	686	634	18.46
15	A	493	456	1.74
16	A	198	184	0.66
17	A	3444	3187	0.07
18	A	3294	3048	1.92
19	A	1549	1433	0.46
20	A	1246	1153	0.10
21	A	1164	1077	0.88
22	A	1144	1058	3.58
23	A	960	888	0.66
24	A	854	790	2.74
25	A	647	599	20.81
26	A	503	466	0.07
27	A	200	185	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.624	0.155	0.000
C2	-0.576	1.015	0.000
H3	1.588	0.703	0.000
C4	0.624	-1.205	0.769
C5	0.624	-1.205	-0.769
C6	-1.567	1.723	0.000
H7	-2.449	2.357	0.000
H8	1.552	-1.485	1.296
H9	-0.308	-1.496	1.284
H10	1.552	-1.485	-1.296
H11	-0.308	-1.496	-1.284

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4763	1.1087	1.5620	1.5620	2.6942	3.7805	2.2869	2.2893	2.2869	2.2893
C2	1.4763		2.1862	2.6378	2.6378	1.2179	2.3043	3.5296	2.8328	3.5296	2.8328
H3	1.1087	2.1862		2.2713	2.2713	3.3158	4.3628	2.5427	3.1740	2.5427	3.1740
C4	1.5620	2.6378	2.2713		1.5382	3.7366	4.7666	1.1037	1.1033	2.2814	2.2729
C5	1.5620	2.6378	2.2713	1.5382		3.7366	4.7666	2.2814	2.2729	1.1037	1.1033
C6	2.6942	1.2179	3.3158	3.7366	3.7366		1.0863	4.6582	3.6871	4.6582	3.6871
H7	3.7805	2.3043	4.3628	4.7666	4.7666	1.0863		5.6965	4.5912	5.6965	4.5912
H8	2.2869	3.5296	2.5427	1.1037	2.2814	4.6582	5.6965		1.8601	2.5918	3.1802
H9	2.2893	2.8328	3.1740	1.1033	2.2729	3.6871	4.5912	1.8601		3.1802	2.5672
H10	2.2869	3.5296	2.5427	2.2814	1.1037	4.6582	5.6965	2.5918	3.1802		1.8601
H11	2.2893	2.8328	3.1740	2.2729	1.1033	3.6871	4.5912	3.1802	2.5672	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.894	C1	C4	C5	60.504
C1	C4	H8	117.117	C1	C4	H9	117.351
C1	C5	C4	60.504	C1	C5	H10	117.117
C1	C5	H11	117.351	C2	C1	H3	114.758
C2	C1	C4	120.471	C2	C1	C5	120.471
C2	C6	H7	179.808	H3	C1	C4	115.469
H3	C1	C5	115.469	C4	C1	C5	58.993
C4	C5	H10	118.511	C4	C5	H11	117.797
C5	C4	H8	118.511	C5	C4	H9	117.797
H8	C4	H9	114.880	H10	C5	H11	114.880

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: BLYP/STO-3G

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	-0.084
2	C	-0.043
3	H	0.096
4	C	-0.147
5	C	-0.147
6	C	-0.137
7	H	0.109
8	H	0.086
9	H	0.090
10	H	0.086
11	H	0.090

	x	y	z	Total
	0.400	-0.568	0.000	0.694
CHELPG
AIM
ESP

	x	y	z
x	4.868	-2.018	0.000
y	-2.018	4.561	0.000
z	0.000	0.000	2.630

<r²>	124.485
(<r²>)^1/2	11.157

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)