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	hartrees
Energy at 0K	-194.081512
Energy at 298.15K	-194.086673
Nuclear repulsion energy	147.275584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3468	3351	60.34
2	A	3227	3118	20.94
3	A	3140	3034	9.90
4	A	3133	3028	9.51
5	A	2218	2144	18.33
6	A	1515	1464	0.98
7	A	1392	1345	3.38
8	A	1219	1178	0.86
9	A	1145	1107	0.48
10	A	1058	1022	6.86
11	A	966	933	22.50
12	A	817	790	1.23
13	A	759	733	3.59
14	A	647	625	47.82
15	A	504	487	7.08
16	A	201	194	1.15
17	A	3212	3104	0.04
18	A	3130	3024	24.06
19	A	1480	1430	3.53
20	A	1210	1169	0.74
21	A	1117	1080	1.48
22	A	1076	1040	6.83
23	A	897	866	1.34
24	A	823	796	10.58
25	A	579	560	55.34
26	A	514	497	0.03
27	A	207	200	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	-1.087	-0.307	0.000
H3	-0.301	1.675	0.000
C4	1.286	0.312	0.750
C5	1.286	0.312	-0.750
C6	-2.000	-1.092	0.000
H7	-2.806	-1.786	0.000
H8	1.769	1.131	1.270
H9	1.332	-0.641	1.262
H10	1.769	1.131	-1.270
H11	1.332	-0.641	-1.262

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4363	1.0862	1.5219	1.5219	2.6397	3.7033	2.2346	2.2327	2.2346	2.2327
C2	1.4363		2.1324	2.5645	2.5645	1.2034	2.2669	3.4412	2.7491	3.4412	2.7491
H3	1.0862	2.1324		2.2215	2.2215	3.2468	4.2720	2.4888	3.1017	2.4888	3.1017
C4	1.5219	2.5645	2.2215		1.4992	3.6505	4.6587	1.0841	1.0831	2.2326	2.2266
C5	1.5219	2.5645	2.2215	1.4992		3.6505	4.6587	2.2326	2.2266	1.0841	1.0831
C6	2.6397	1.2034	3.2468	3.6505	3.6505		1.0636	4.5562	3.5911	4.5562	3.5911
H7	3.7033	2.2669	4.2720	4.6587	4.6587	1.0636		5.5724	4.4751	5.5724	4.4751
H8	2.2346	3.4412	2.4888	1.0841	2.2326	4.5562	5.5724		1.8248	2.5408	3.1216
H9	2.2327	2.7491	3.1017	1.0831	2.2266	3.5911	4.4751	1.8248		3.1216	2.5245
H10	2.2346	3.4412	2.4888	2.2326	1.0841	4.5562	5.5724	2.5408	3.1216		1.8248
H11	2.2327	2.7491	3.1017	2.2266	1.0831	3.5911	4.4751	3.1216	2.5245	1.8248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.926	C1	C4	C5	60.492
C1	C4	H8	117.077	C1	C4	H9	116.976
C1	C5	C4	60.492	C1	C5	H10	117.077
C1	C5	H11	116.976	C2	C1	H3	114.709
C2	C1	C4	120.177	C2	C1	C5	120.177
C2	C6	H7	179.972	H3	C1	C4	115.803
H3	C1	C5	115.803	C4	C1	C5	59.017
C4	C5	H10	118.712	C4	C5	H11	118.248
C5	C4	H8	118.712	C5	C4	H9	118.248
H8	C4	H9	114.706	H10	C5	H11	114.706

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.364	-0.037
2	C	0.059	-0.001
3	H	0.231	0.146
4	C	-0.404	-0.305
5	C	-0.404	-0.305
6	C	-0.259	-0.407
7	H	0.244	0.279
8	H	0.221	0.144
9	H	0.228	0.171
10	H	0.221	0.144
11	H	0.228	0.171

	x	y	z	Total
	0.800	0.395	0.000	0.892
CHELPG
AIM
ESP	0.807	0.403	0.000	0.902

	x	y	z
x	9.381	2.296	0.000
y	2.296	7.057	0.000
z	0.000	0.000	5.803

<r²>	120.924
(<r²>)^1/2	10.997

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)