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	hartrees
Energy at 0K	-192.928214
Energy at 298.15K	-192.933284
Nuclear repulsion energy	147.511675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3410	3359	98.55
2	A	3189	3141	2.80
3	A	3092	3045	4.34
4	A	3088	3042	1.16
5	A	2188	2155	34.70
6	A	1452	1430	1.45
7	A	1346	1325	1.31
8	A	1205	1187	0.77
9	A	1105	1089	0.21
10	A	1014	999	6.64
11	A	977	963	33.14
12	A	804	792	2.03
13	A	750	739	1.85
14	A	613	604	58.98
15	A	503	495	10.47
16	A	199	196	1.65
17	A	3177	3129	0.22
18	A	3087	3041	9.78
19	A	1397	1376	6.85
20	A	1149	1132	1.15
21	A	1055	1040	2.24
22	A	1024	1008	9.32
23	A	895	881	2.44
24	A	806	794	8.00
25	A	546	538	73.60
26	A	523	515	2.50
27	A	209	206	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.614	0.153	0.000
C2	-0.554	0.965	0.000
H3	1.563	0.705	0.000
C4	0.614	-1.162	0.744
C5	0.614	-1.162	-0.744
C6	-1.551	1.664	0.000
H7	-2.435	2.278	0.000
H8	1.534	-1.435	1.271
H9	-0.312	-1.431	1.261
H10	1.534	-1.435	-1.271
H11	-0.312	-1.431	-1.261

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4226	1.0975	1.5115	1.5115	2.6406	3.7164	2.2329	2.2266	2.2329	2.2266
C2	1.4226		2.1329	2.5385	2.5385	1.2181	2.2939	3.4259	2.7183	3.4259	2.7183
H3	1.0975	2.1329		2.2229	2.2229	3.2589	4.2962	2.4899	3.1094	2.4899	3.1094
C4	1.5115	2.5385	2.2229		1.4886	3.6377	4.6569	1.0943	1.0940	2.2322	2.2248
C5	1.5115	2.5385	2.2229	1.4886		3.6377	4.6569	2.2322	2.2248	1.0943	1.0940
C6	2.6406	1.2181	3.2589	3.6377	3.6377		1.0758	4.5543	3.5645	4.5543	3.5645
H7	3.7164	2.2939	4.2962	4.6569	4.6569	1.0758		5.5817	4.4558	5.5817	4.4558
H8	2.2329	3.4259	2.4899	1.0943	2.2322	4.5543	5.5817		1.8455	2.5429	3.1332
H9	2.2266	2.7183	3.1094	1.0940	2.2248	3.5645	4.4558	1.8455		3.1332	2.5212
H10	2.2329	3.4259	2.4899	2.2322	1.0943	4.5543	5.5817	2.5429	3.1332		1.8455
H11	2.2266	2.7183	3.1094	2.2248	1.0940	3.5645	4.4558	3.1332	2.5212	1.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.765	C1	C4	C5	60.501
C1	C4	H8	117.038	C1	C4	H9	116.508
C1	C5	C4	60.501	C1	C5	H10	117.038
C1	C5	H11	116.508	C2	C1	H3	115.030
C2	C1	C4	119.774	C2	C1	C5	119.774
C2	C6	H7	179.783	H3	C1	C4	115.949
H3	C1	C5	115.949	C4	C1	C5	58.998
C4	C5	H10	118.799	C4	C5	H11	118.159
C5	C4	H8	118.799	C5	C4	H9	118.159
H8	C4	H9	114.990	H10	C5	H11	114.990

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: LSDA/6-31+G**

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	0.001
2	C	0.069
3	H	0.206
4	C	-0.435
5	C	-0.435
6	C	-0.418
7	H	0.229
8	H	0.190
9	H	0.202
10	H	0.190
11	H	0.202

	x	y	z	Total
	0.691	-0.781	0.000	1.043
CHELPG
AIM
ESP

	x	y	z
x	9.266	-2.747	0.000
y	-2.747	9.316	0.000
z	0.000	0.000	6.804

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)