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	hartrees
Energy at 0K	-192.802469
Energy at 298.15K	-192.808097
HF Energy	-192.802469
Nuclear repulsion energy	148.501027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3271	79.28
2	A	3371	3049	19.12
3	A	3355	3035	0.13
4	A	3308	2992	5.23
5	A	3281	2968	10.29
6	A	3274	2962	22.14
7	A	2377	2150	22.48
8	A	1636	1480	0.90
9	A	1590	1439	2.05
10	A	1499	1356	5.64
11	A	1302	1178	0.86
12	A	1297	1174	1.36
13	A	1231	1114	0.24
14	A	1225	1108	0.80
15	A	1198	1083	3.78
16	A	1175	1063	4.04
17	A	1019	922	24.92
18	A	1001	906	5.81
19	A	887	803	11.23
20	A	864	782	2.33
21	A	824	746	42.61
22	A	801	724	6.10
23	A	777	703	51.50
24	A	572	518	8.47
25	A	550	497	16.13
26	A	232	210	2.39
27	A	227	205	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	-0.000	-0.574
C2	-1.119	-0.000	-0.158
H3	0.403	-0.000	-1.638
C4	1.290	0.745	0.236
C5	1.290	-0.745	0.237
C6	-2.252	0.000	0.180
H7	-3.262	0.000	0.481
H8	2.063	1.257	-0.302
H9	0.945	1.250	1.117
H10	2.063	-1.257	-0.302
H11	0.945	-1.250	1.117

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4460	1.0728	1.5031	1.5031	2.6289	3.6825	2.2097	2.2094	2.2097	2.2094
C2	1.4460		2.1229	2.5516	2.5516	1.1829	2.2366	3.4243	2.7286	3.4242	2.7285
H3	1.0728	2.1229		2.2032	2.2032	3.2184	4.2336	2.4737	3.0731	2.4737	3.0731
C4	1.5031	2.5516	2.2032		1.4897	3.6197	4.6188	1.0727	1.0719	2.2124	2.2075
C5	1.5031	2.5516	2.2032	1.4897		3.6198	4.6189	2.2124	2.2075	1.0727	1.0719
C6	2.6289	1.1829	3.2184	3.6197	3.6198		1.0537	4.5206	3.5579	4.5206	3.5579
H7	3.6825	2.2366	4.2336	4.6188	4.6189	1.0537		5.5274	4.4344	5.5275	4.4346
H8	2.2097	3.4243	2.4737	1.0727	2.2124	4.5206	5.5274		1.8070	2.5132	3.0899
H9	2.2094	2.7286	3.0731	1.0719	2.2075	3.5579	4.4344	1.8070		3.0899	2.4999
H10	2.2097	3.4242	2.4737	2.2124	1.0727	4.5206	5.5275	2.5132	3.0899		1.8070
H11	2.2094	2.7285	3.0731	2.2075	1.0719	3.5579	4.4346	3.0899	2.4999	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.908	C1	C4	C5	60.294
C1	C4	H8	117.174	C1	C4	H9	117.203
C1	C5	C4	60.295	C1	C5	H10	117.174
C1	C5	H11	117.202	C2	C1	H3	114.064
C2	C1	C4	119.805	C2	C1	C5	119.802
C2	C6	H7	179.917	H3	C1	C4	116.599
H3	C1	C5	116.600	C4	C1	C5	59.411
C4	C5	H10	118.493	C4	C5	H11	118.111
C5	C4	H8	118.492	C5	C4	H9	118.111
H8	C4	H9	114.823	H10	C5	H11	114.823

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: HF/daug-cc-pVTZ

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	0.054
2	C	1.694
3	H	0.159
4	C	-1.456
5	C	-1.456
6	C	-1.801
7	H	0.510
8	H	0.678
9	H	0.470
10	H	0.678
11	H	0.470

	x	y	z	Total
	0.938	0.000	-0.028	0.939
CHELPG
AIM
ESP

	x	y	z
x	10.644	-0.000	-0.281
y	-0.000	7.007	0.000
z	-0.281	0.000	6.695

<r²>	119.511
(<r²>)^1/2	10.932

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)