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	hartrees
Energy at 0K	-31.706144
Energy at 298.15K	-31.711556
Nuclear repulsion energy	75.926540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3453	3365	66.68
2	A	3221	3139	33.54
3	A	3128	3049	12.73
4	A	3110	3031	12.30
5	A	2160	2105	21.65
6	A	1500	1462	0.87
7	A	1377	1342	4.48
8	A	1208	1177	0.45
9	A	1138	1109	1.28
10	A	1073	1046	9.43
11	A	943	919	24.33
12	A	811	791	4.72
13	A	777	757	76.65
14	A	746	727	4.47
15	A	512	499	16.03
16	A	215	209	1.84
17	A	3203	3121	0.08
18	A	3101	3022	29.91
19	A	1477	1439	4.00
20	A	1201	1170	1.00
21	A	1124	1095	0.64
22	A	1091	1063	11.19
23	A	903	880	0.29
24	A	809	789	14.31
25	A	762	742	91.06
26	A	552	537	12.59
27	A	227	222	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	-1.161	-0.252	0.000
H3	-0.236	1.689	0.000
C4	1.287	0.220	0.765
C5	1.287	0.220	-0.765
C6	-2.151	-0.972	0.000
H7	-3.008	-1.605	0.000
H8	1.824	1.011	1.283
H9	1.275	-0.737	1.279
H10	1.824	1.011	-1.283
H11	1.275	-0.737	-1.279

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4557	1.0887	1.5512	1.5512	2.6800	3.7451	2.2630	2.2622	2.2630	2.2622
C2	1.4557		2.1505	2.6076	2.6076	1.2244	2.2895	3.4857	2.7931	3.4857	2.7931
H3	1.0887	2.1505		2.2496	2.2496	3.2789	4.3054	2.5196	3.1307	2.5196	3.1307
C4	1.5512	2.6076	2.2496		1.5304	3.7186	4.7287	1.0870	1.0863	2.2605	2.2569
C5	1.5512	2.6076	2.2496	1.5304		3.7186	4.7287	2.2605	2.2569	1.0870	1.0863
C6	2.6800	1.2244	3.2789	3.7186	3.7186		1.0651	4.6239	3.6644	4.6239	3.6644
H7	3.7451	2.2895	4.3054	4.7287	4.7287	1.0651		5.6422	4.5527	5.6422	4.5527
H8	2.2630	3.4857	2.5196	1.0870	2.2605	4.6239	5.6422		1.8319	2.5667	3.1495
H9	2.2622	2.7931	3.1307	1.0863	2.2569	3.6644	4.5527	1.8319		3.1495	2.5572
H10	2.2630	3.4857	2.5196	2.2605	1.0870	4.6239	5.6422	2.5667	3.1495		1.8319
H11	2.2622	2.7931	3.1307	2.2569	1.0863	3.6644	4.5527	3.1495	2.5572	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	178.884	C1	C4	C5	60.443
C1	C4	H8	117.043	C1	C4	H9	117.029
C1	C5	C4	60.443	C1	C5	H10	117.043
C1	C5	H11	117.029	C2	C1	H3	114.615
C2	C1	C4	120.238	C2	C1	C5	120.238
C2	C6	H7	179.515	H3	C1	C4	115.789
H3	C1	C5	115.789	C4	C1	C5	59.115
C4	C5	H10	118.468	C4	C5	H11	118.204
C5	C4	H8	118.468	C5	C4	H9	118.204
H8	C4	H9	114.898	H10	C5	H11	114.898

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/CEP-121G

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	0.246
2	C	0.997
3	H	0.192
4	C	-0.349
5	C	-0.349
6	C	-1.692
7	H	0.308
8	H	0.155
9	H	0.169
10	H	0.155
11	H	0.169

	x	y	z	Total
	0.875	0.373	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	10.128	2.258	0.000
y	2.258	6.949	0.000
z	0.000	0.000	5.980

<r²>	100.441
(<r²>)^1/2	10.022

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)