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	hartrees
Energy at 0K	-31.730365
Energy at 298.15K	-31.735389
Nuclear repulsion energy	75.834446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3356	79.97
2	A	3246	3135	27.21
3	A	3157	3049	11.11
4	A	3146	3038	12.84
5	A	2211	2135	23.48
6	A	1501	1450	0.46
7	A	1363	1316	5.52
8	A	1205	1164	1.75
9	A	1127	1088	1.18
10	A	1037	1002	7.30
11	A	949	917	27.50
12	A	796	769	2.54
13	A	748	722	3.89
14	A	657	634	78.65
15	A	482	465	3.81
16	A	184	178	0.97
17	A	3229	3119	0.14
18	A	3141	3033	26.89
19	A	1455	1405	2.04
20	A	1177	1137	1.25
21	A	1095	1058	3.07
22	A	1049	1013	9.78
23	A	884	853	2.49
24	A	805	777	12.26
25	A	605	584	85.51
26	A	488	472	0.21
27	A	193	186	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	-1.143	-0.263	0.000
H3	-0.251	1.712	0.000
C4	1.275	0.237	0.762
C5	1.275	0.237	-0.762
C6	-2.136	-1.019	0.000
H7	-2.980	-1.680	0.000
H8	1.819	1.034	1.279
H9	1.255	-0.727	1.277
H10	1.819	1.034	-1.279
H11	1.255	-0.727	-1.277

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4607	1.0944	1.5409	1.5409	2.7083	3.7804	2.2566	2.2563	2.2566	2.2563
C2	1.4607		2.1664	2.5843	2.5843	1.2477	2.3198	3.4768	2.7563	3.4768	2.7563
H3	1.0944	2.1664		2.2553	2.2553	3.3176	4.3528	2.5258	3.1378	2.5258	3.1378
C4	1.5409	2.5843	2.2553		1.5241	3.7136	4.7285	1.0944	1.0926	2.2573	2.2550
C5	1.5409	2.5843	2.2553	1.5241		3.7136	4.7285	2.2573	2.2550	1.0944	1.0926
C6	2.7083	1.2477	3.3176	3.7136	3.7136		1.0722	4.6352	3.6349	4.6352	3.6349
H7	3.7804	2.3198	4.3528	4.7285	4.7285	1.0722		5.6590	4.5248	5.6590	4.5248
H8	2.2566	3.4768	2.5258	1.0944	2.2573	4.6352	5.6590		1.8486	2.5576	3.1539
H9	2.2563	2.7563	3.1378	1.0926	2.2550	3.6349	4.5248	1.8486		3.1539	2.5532
H10	2.2566	3.4768	2.5258	2.2573	1.0944	4.6352	5.6590	2.5576	3.1539		1.8486
H11	2.2563	2.7563	3.1378	2.2550	1.0926	3.6349	4.5248	3.1539	2.5532	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	178.809	C1	C4	C5	60.362
C1	C4	H8	116.792	C1	C4	H9	116.891
C1	C5	C4	60.362	C1	C5	H10	116.792
C1	C5	H11	116.891	C2	C1	H3	115.211
C2	C1	C4	118.824	C2	C1	C5	118.824
C2	C6	H7	179.246	H3	C1	C4	116.675
H3	C1	C5	116.675	C4	C1	C5	59.277
C4	C5	H10	118.179	C4	C5	H11	118.096
C5	C4	H8	118.179	C5	C4	H9	118.096
H8	C4	H9	115.406	H10	C5	H11	115.406

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	0.336
2	C	-0.648
3	H	0.253
4	C	-0.436
5	C	-0.436
6	C	-0.326
7	H	0.418
8	H	0.195
9	H	0.224
10	H	0.195
11	H	0.224

	x	y	z	Total
	1.082	0.450	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	10.003	2.306	0.000
y	2.306	6.611	0.000
z	0.000	0.000	5.828

<r²>	100.071
(<r²>)^1/2	10.004

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)