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	hartrees
Energy at 0K	-193.472249
Energy at 298.15K	-193.477375
HF Energy	-192.764895
Nuclear repulsion energy	146.812491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3316	51.40
2	A	3248	3109	17.07
3	A	3173	3038	6.86
4	A	3153	3018	6.44
5	A	2201	2107	6.88
6	A	1539	1473	1.22
7	A	1409	1349	3.31
8	A	1237	1184	1.20
9	A	1153	1104	0.80
10	A	1090	1043	6.84
11	A	980	939	20.19
12	A	821	786	1.16
13	A	767	735	3.41
14	A	617	591	48.00
15	A	496	475	4.21
16	A	196	188	1.15
17	A	3234	3096	0.12
18	A	3146	3012	16.26
19	A	1494	1430	3.66
20	A	1221	1169	0.77
21	A	1141	1092	2.24
22	A	1097	1050	5.18
23	A	935	895	4.44
24	A	845	809	9.01
25	A	558	534	44.97
26	A	489	468	6.81
27	A	200	191	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.646	0.000
C2	-1.088	-0.313	0.000
H3	-0.308	1.690	0.000
C4	1.280	0.323	0.753
C5	1.280	0.323	-0.753
C6	-1.988	-1.126	0.000
H7	-2.786	-1.834	0.000
H8	1.772	1.142	1.271
H9	1.322	-0.635	1.262
H10	1.772	1.142	-1.271
H11	1.322	-0.635	-1.262

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4507	1.0880	1.5201	1.5201	2.6632	3.7302	2.2366	2.2320	2.2366	2.2320
C2	1.4507		2.1493	2.5657	2.5657	1.2125	2.2796	3.4520	2.7396	3.4520	2.7396
H3	1.0880	2.1493		2.2265	2.2265	3.2787	4.3080	2.4986	3.1071	2.4986	3.1071
C4	1.5201	2.5657	2.2265		1.5061	3.6536	4.6645	1.0867	1.0861	2.2382	2.2317
C5	1.5201	2.5657	2.2265	1.5061		3.6536	4.6645	2.2382	2.2317	1.0867	1.0861
C6	2.6632	1.2125	3.2787	3.6536	3.6536		1.0671	4.5716	3.5759	4.5716	3.5759
H7	3.7302	2.2796	4.3080	4.6645	4.6645	1.0671		5.5904	4.4613	5.5904	4.4613
H8	2.2366	3.4520	2.4986	1.0867	2.2382	4.5716	5.5904		1.8337	2.5421	3.1270
H9	2.2320	2.7396	3.1071	1.0861	2.2317	3.5759	4.4613	1.8337		3.1270	2.5238
H10	2.2366	3.4520	2.4986	2.2382	1.0867	4.5716	5.5904	2.5421	3.1270		1.8337
H11	2.2320	2.7396	3.1071	2.2317	1.0861	3.5759	4.4613	3.1270	2.5238	1.8337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.280	C1	C4	C5	60.305
C1	C4	H8	117.217	C1	C4	H9	116.855
C1	C5	C4	60.305	C1	C5	H10	117.217
C1	C5	H11	116.855	C2	C1	H3	114.939
C2	C1	C4	119.437	C2	C1	C5	119.437
C2	C6	H7	179.491	H3	C1	C4	116.247
H3	C1	C5	116.247	C4	C1	C5	59.391
C4	C5	H10	118.470	C4	C5	H11	117.939
C5	C4	H8	118.470	C5	C4	H9	117.939
H8	C4	H9	115.119	H10	C5	H11	115.119

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: QCISD/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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All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)