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	hartrees
Energy at 0K	-192.746096
Energy at 298.15K	-192.751477
HF Energy	-192.746096
Nuclear repulsion energy	147.314138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3385	69.79
2	A'	3299	3178	4.87
3	A'	3210	3093	2.53
4	A'	3197	3079	2.96
5	A'	2263	2180	13.86
6	A'	1526	1470	1.21
7	A'	1395	1344	2.29
8	A'	1199	1155	1.00
9	A'	1168	1125	2.39
10	A'	1090	1050	18.83
11	A'	966	930	20.03
12	A'	826	796	1.92
13	A'	778	749	4.77
14	A'	756	728	49.14
15	A'	500	482	9.39
16	A'	211	204	2.12
17	A"	3283	3163	0.08
18	A"	3192	3075	8.64
19	A"	1507	1452	7.69
20	A"	1219	1174	0.73
21	A"	1141	1099	0.06
22	A"	1115	1074	16.13
23	A"	916	882	0.27
24	A"	833	803	14.48
25	A"	725	698	58.53
26	A"	547	527	4.73
27	A"	222	214	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.616	0.156	0.000
C2	-0.574	0.955	0.000
H3	1.546	0.718	0.000
C4	0.616	-1.165	0.754
C5	0.616	-1.165	-0.754
C6	-1.539	1.681	0.000
H7	-2.422	2.271	0.000
H8	1.530	-1.438	1.271
H9	-0.299	-1.440	1.264
H10	1.530	-1.438	-1.271
H11	-0.299	-1.440	-1.264

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4335	1.0863	1.5209	1.5209	2.6409	3.7027	2.2334	2.2318	2.2334	2.2318
C2	1.4335		2.1327	2.5457	2.5457	1.2083	2.2695	3.4298	2.7219	3.4298	2.7219
H3	1.0863	2.1327		2.2313	2.2313	3.2321	4.2615	2.5023	3.1076	2.5023	3.1076
C4	1.5209	2.5457	2.2313		1.5075	3.6495	4.6490	1.0843	1.0834	2.2378	2.2327
C5	1.5209	2.5457	2.2313	1.5075		3.6495	4.6490	2.2378	2.2327	1.0843	1.0834
C6	2.6409	1.2083	3.2321	3.6495	3.6495		1.0620	4.5565	3.5886	4.5565	3.5886
H7	3.7027	2.2695	4.2615	4.6490	4.6490	1.0620		5.5669	4.4586	5.5669	4.4586
H8	2.2334	3.4298	2.5023	1.0843	2.2378	4.5565	5.5669		1.8287	2.5421	3.1259
H9	2.2318	2.7219	3.1076	1.0834	2.2327	3.5886	4.4586	1.8287		3.1259	2.5282
H10	2.2334	3.4298	2.5023	2.2378	1.0843	4.5565	5.5669	2.5421	3.1259		1.8287
H11	2.2318	2.7219	3.1076	2.2327	1.0834	3.5886	4.4586	3.1259	2.5282	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	176.948	C1	C4	C5	60.292
C1	C4	H8	117.031	C1	C4	H9	116.962
C1	C5	C4	60.292	C1	C5	H10	117.031
C1	C5	H11	116.962	C2	C1	H3	114.938
C2	C1	C4	118.974	C2	C1	C5	118.974
C2	C6	H7	176.802	H3	C1	C4	116.710
H3	C1	C5	116.710	C4	C1	C5	59.416
C4	C5	H10	118.497	C4	C5	H11	118.105
C5	C4	H8	118.497	C5	C4	H9	118.105
H8	C4	H9	115.045	H10	C5	H11	115.045

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: HSEh1PBE/3-21G

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	-0.480
2	C	0.166
3	H	0.260
4	C	-0.405
5	C	-0.405
6	C	-0.380
7	H	0.275
8	H	0.238
9	H	0.247
10	H	0.238
11	H	0.247

	x	y	z	Total
	0.554	-0.708	0.000	0.899
CHELPG
AIM
ESP

	x	y	z
x	7.407	-2.550	0.000
y	-2.550	6.863	0.000
z	0.000	0.000	4.664

<r²>	119.868
(<r²>)^1/2	10.948

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)