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	hartrees
Energy at 0K	-193.406213
Energy at 298.15K	-193.411304
HF Energy	-192.729484
Nuclear repulsion energy	146.861684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3326	50.71
2	A	3269	3113	15.34
3	A	3191	3039	7.13
4	A	3180	3028	6.08
5	A	2230	2124	4.83
6	A	1559	1484	0.48
7	A	1428	1359	4.30
8	A	1254	1195	1.24
9	A	1168	1112	1.03
10	A	1113	1059	5.14
11	A	995	948	18.40
12	A	832	793	1.12
13	A	777	740	2.78
14	A	591	563	50.02
15	A	499	475	1.23
16	A	199	189	0.59
17	A	3257	3101	0.11
18	A	3174	3022	15.23
19	A	1513	1441	1.70
20	A	1234	1175	0.60
21	A	1159	1103	1.69
22	A	1117	1063	4.90
23	A	952	907	3.94
24	A	856	816	7.95
25	A	548	522	32.18
26	A	464	442	20.93
27	A	198	189	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	-1.086	-0.319	0.000
H3	-0.313	1.685	0.000
C4	1.280	0.330	0.751
C5	1.280	0.330	-0.751
C6	-1.989	-1.131	0.000
H7	-2.787	-1.842	0.000
H8	1.767	1.151	1.272
H9	1.331	-0.628	1.262
H10	1.767	1.151	-1.272
H11	1.331	-0.628	-1.262

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4505	1.0891	1.5161	1.5161	2.6649	3.7337	2.2357	2.2309	2.2357	2.2309
C2	1.4505		2.1485	2.5655	2.5655	1.2144	2.2832	3.4522	2.7441	3.4522	2.7441
H3	1.0891	2.1485		2.2219	2.2219	3.2778	4.3087	2.4959	3.1057	2.4959	3.1057
C4	1.5161	2.5655	2.2219		1.5012	3.6582	4.6713	1.0876	1.0870	2.2366	2.2296
C5	1.5161	2.5655	2.2219	1.5012		3.6582	4.6713	2.2366	2.2296	1.0876	1.0870
C6	2.6649	1.2144	3.2778	3.6582	3.6582		1.0688	4.5751	3.5870	4.5751	3.5870
H7	3.7337	2.2832	4.3087	4.6713	4.6713	1.0688		5.5958	4.4750	5.5958	4.4750
H8	2.2357	3.4522	2.4959	1.0876	2.2366	4.5751	5.5958		1.8310	2.5444	3.1266
H9	2.2309	2.7441	3.1057	1.0870	2.2296	3.5870	4.4750	1.8310		3.1266	2.5244
H10	2.2357	3.4522	2.4959	2.2366	1.0876	4.5751	5.5958	2.5444	3.1266		1.8310
H11	2.2309	2.7441	3.1057	2.2296	1.0870	3.5870	4.4750	3.1266	2.5244	1.8310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.526	C1	C4	C5	60.324
C1	C4	H8	117.392	C1	C4	H9	117.011
C1	C5	C4	60.324	C1	C5	H10	117.392
C1	C5	H11	117.011	C2	C1	H3	114.816
C2	C1	C4	119.706	C2	C1	C5	119.706
C2	C6	H7	179.684	H3	C1	C4	116.090
H3	C1	C5	116.090	C4	C1	C5	59.353
C4	C5	H10	118.660	C4	C5	H11	118.076
C5	C4	H8	118.660	C5	C4	H9	118.076
H8	C4	H9	114.712	H10	C5	H11	114.712

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: QCISD/6-31G*

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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All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)