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	hartrees
Energy at 0K	-193.841895
Energy at 298.15K	-193.846954
Nuclear repulsion energy	147.003875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3402	3378	74.59
2	A	3170	3148	8.72
3	A	3079	3057	6.80
4	A	3075	3054	4.27
5	A	2154	2139	27.45
6	A	1447	1437	0.97
7	A	1336	1327	2.92
8	A	1189	1180	0.57
9	A	1103	1095	0.27
10	A	1014	1007	6.72
11	A	954	948	20.86
12	A	793	788	0.80
13	A	740	735	1.90
14	A	632	628	43.78
15	A	489	485	6.93
16	A	194	193	1.19
17	A	3156	3134	0.11
18	A	3074	3053	16.31
19	A	1416	1406	3.07
20	A	1162	1154	0.70
21	A	1070	1062	1.54
22	A	1034	1027	5.85
23	A	867	861	2.12
24	A	800	795	7.25
25	A	570	566	51.81
26	A	500	497	0.20
27	A	200	199	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.614	0.153	0.000
C2	-0.557	0.979	0.000
H3	1.559	0.698	0.000
C4	0.614	-1.173	0.750
C5	0.614	-1.173	-0.750
C6	-1.548	1.679	0.000
H7	-2.421	2.296	0.000
H8	1.530	-1.445	1.272
H9	-0.307	-1.445	1.262
H10	1.530	-1.445	-1.272
H11	-0.307	-1.445	-1.262

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4330	1.0916	1.5233	1.5233	2.6458	3.7150	2.2382	2.2344	2.2382	2.2344
C2	1.4330		2.1352	2.5620	2.5620	1.2128	2.2821	3.4420	2.7436	3.4420	2.7436
H3	1.0916	2.1352		2.2267	2.2267	3.2582	4.2891	2.4921	3.1094	2.4921	3.1094
C4	1.5233	2.5620	2.2267		1.5000	3.6560	4.6694	1.0890	1.0882	2.2366	2.2292
C5	1.5233	2.5620	2.2267	1.5000		3.6560	4.6694	2.2366	2.2292	1.0890	1.0882
C6	2.6458	1.2128	3.2582	3.6560	3.6560		1.0692	4.5656	3.5895	4.5656	3.5895
H7	3.7150	2.2821	4.2891	4.6694	4.6694	1.0692		5.5873	4.4775	5.5873	4.4775
H8	2.2382	3.4420	2.4921	1.0890	2.2366	4.5656	5.5873		1.8374	2.5445	3.1300
H9	2.2344	2.7436	3.1094	1.0882	2.2292	3.5895	4.4775	1.8374		3.1300	2.5236
H10	2.2382	3.4420	2.4921	2.2366	1.0890	4.5656	5.5873	2.5445	3.1300		1.8374
H11	2.2344	2.7436	3.1094	2.2292	1.0882	3.5895	4.4775	3.1300	2.5236	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.962	C1	C4	C5	60.505
C1	C4	H8	116.946	C1	C4	H9	116.663
C1	C5	C4	60.505	C1	C5	H10	116.946
C1	C5	H11	116.663	C2	C1	H3	114.832
C2	C1	C4	120.114	C2	C1	C5	120.114
C2	C6	H7	179.995	H3	C1	C4	115.771
H3	C1	C5	115.771	C4	C1	C5	58.989
C4	C5	H10	118.658	C4	C5	H11	118.057
C5	C4	H8	118.658	C5	C4	H9	118.057
H8	C4	H9	115.111	H10	C5	H11	115.111

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: PBEPBE/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	-0.061
2	C	0.019
3	H	0.109
4	C	-0.181
5	C	-0.181
6	C	-0.247
7	H	0.129
8	H	0.100
9	H	0.106
10	H	0.100
11	H	0.106

	x	y	z	Total
	0.658	-0.766	0.000	1.010
CHELPG
AIM
ESP

	x	y	z
x	9.056	-2.670	0.000
y	-2.670	9.163	0.000
z	0.000	0.000	6.652

<r²>	121.255
(<r²>)^1/2	11.012

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)