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	hartrees
Energy at 0K	-193.984197
Energy at 298.15K	-193.989464
HF Energy	-193.984197
Nuclear repulsion energy	147.287497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3332	75.51
2	A	3276	3121	10.29
3	A	3263	3109	0.02
4	A	3201	3050	4.64
5	A	3177	3026	7.45
6	A	3171	3021	17.43
7	A	2252	2146	26.39
8	A	1526	1453	0.90
9	A	1481	1411	3.38
10	A	1401	1335	3.30
11	A	1227	1169	0.91
12	A	1208	1151	0.79
13	A	1148	1093	0.70
14	A	1115	1062	1.22
15	A	1091	1039	7.22
16	A	1073	1022	6.95
17	A	978	931	26.81
18	A	924	881	3.67
19	A	834	794	10.34
20	A	828	789	1.44
21	A	767	731	4.21
22	A	674	643	56.43
23	A	622	592	68.66
24	A	535	510	6.23
25	A	515	491	13.33
26	A	212	202	2.38
27	A	198	188	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.621	0.156	0.000
C2	-0.562	0.979	0.000
H3	1.558	0.706	0.000
C4	0.621	-1.161	0.749
C5	0.621	-1.161	-0.749
C6	-1.557	1.661	0.000
H7	-2.488	2.180	0.000
H8	1.532	-1.428	1.273
H9	-0.297	-1.438	1.256
H10	1.532	-1.428	-1.273
H11	-0.297	-1.438	-1.256

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4406	1.0862	1.5154	1.5154	2.6469	3.7092	2.2277	2.2274	2.2277	2.2274
C2	1.4406		2.1372	2.5571	2.5571	1.2063	2.2696	3.4353	2.7363	3.4353	2.7363
H3	1.0862	2.1372		2.2191	2.2191	3.2576	4.3057	2.4852	3.1006	2.4852	3.1006
C4	1.5154	2.5571	2.2191		1.4979	3.6424	4.6243	1.0848	1.0845	2.2338	2.2221
C5	1.5154	2.5571	2.2191	1.4979		3.6424	4.6243	2.2338	2.2221	1.0848	1.0845
C6	2.6469	1.2063	3.2576	3.6424	3.6424		1.0658	4.5506	3.5732	4.5506	3.5732
H7	3.7092	2.2696	4.3057	4.6243	4.6243	1.0658		5.5498	4.4116	5.5498	4.4116
H8	2.2277	3.4353	2.4852	1.0848	2.2338	4.5506	5.5498		1.8296	2.5456	3.1209
H9	2.2274	2.7363	3.1006	1.0845	2.2221	3.5732	4.4116	1.8296		3.1209	2.5112
H10	2.2277	3.4353	2.4852	2.2338	1.0848	4.5506	5.5498	2.5456	3.1209		1.8296
H11	2.2274	2.7363	3.1006	2.2221	1.0845	3.5732	4.4116	3.1209	2.5112	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.634	C1	C4	C5	60.381
C1	C4	H8	116.935	C1	C4	H9	116.932
C1	C5	C4	60.381	C1	C5	H10	116.935
C1	C5	H11	116.932	C2	C1	H3	114.789
C2	C1	C4	119.755	C2	C1	C5	119.755
C2	C6	H7	174.656	H3	C1	C4	116.098
H3	C1	C5	116.098	C4	C1	C5	59.238
C4	C5	H10	118.874	C4	C5	H11	117.852
C5	C4	H8	118.874	C5	C4	H9	117.852
H8	C4	H9	115.005	H10	C5	H11	115.005

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: wB97X-D/cc-pVDZ

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	0.022
2	C	-0.231
3	H	0.186
4	C	-0.386
5	C	-0.386
6	C	-0.137
7	H	0.241
8	H	0.167
9	H	0.179
10	H	0.167
11	H	0.179

	x	y	z	Total
	0.981	0.000	-0.020	0.982
CHELPG
AIM
ESP

	x	y	z
x	11.108	-0.001	-0.547
y	-0.001	6.515	0.000
z	-0.547	0.000	6.307

<r²>	120.734
(<r²>)^1/2	10.988

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)