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	hartrees
Energy at 0K	-192.897939
Energy at 298.15K	-192.903259
Nuclear repulsion energy	147.038790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3360	67.82
2	A	3284	3151	5.95
3	A	3195	3065	2.99
4	A	3182	3053	3.52
5	A	2247	2155	14.00
6	A	1522	1460	1.06
7	A	1387	1331	2.39
8	A	1188	1140	0.82
9	A	1161	1114	2.35
10	A	1083	1039	18.62
11	A	952	914	18.79
12	A	820	787	1.83
13	A	770	739	4.79
14	A	743	713	49.88
15	A	494	474	9.14
16	A	209	200	2.09
17	A	3267	3135	0.06
18	A	3177	3048	9.82
19	A	1505	1443	6.99
20	A	1214	1165	0.80
21	A	1135	1089	0.00
22	A	1107	1062	16.05
23	A	906	869	0.49
24	A	822	788	13.77
25	A	709	680	59.12
26	A	541	519	4.35
27	A	220	211	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	-1.071	-0.303	0.000
H3	-0.294	1.694	0.000
C4	1.285	0.291	0.757
C5	1.285	0.291	-0.757
C6	-2.010	-1.064	0.000
H7	-2.815	-1.758	0.000
H8	1.793	1.103	1.265
H9	1.295	-0.664	1.267
H10	1.793	1.103	-1.265
H11	1.295	-0.664	-1.267

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4327	1.0859	1.5335	1.5335	2.6409	3.7035	2.2414	2.2374	2.2414	2.2374
C2	1.4327		2.1427	2.5446	2.5446	1.2089	2.2713	3.4324	2.7077	3.4324	2.7077
H3	1.0859	2.1427		2.2439	2.2439	3.2482	4.2743	2.5119	3.1133	2.5119	3.1133
C4	1.5335	2.5446	2.2439		1.5139	3.6422	4.6453	1.0844	1.0831	2.2377	2.2380
C5	1.5335	2.5446	2.2439	1.5139		3.6422	4.6453	2.2377	2.2380	1.0844	1.0831
C6	2.6409	1.2089	3.2482	3.6422	3.6422		1.0626	4.5566	3.5618	4.5566	3.5618
H7	3.7035	2.2713	4.2743	4.6453	4.6453	1.0626		5.5696	4.4372	5.5696	4.4372
H8	2.2414	3.4324	2.5119	1.0844	2.2377	4.5566	5.5696		1.8362	2.5309	3.1279
H9	2.2374	2.7077	3.1133	1.0831	2.2380	3.5618	4.4372	1.8362		3.1279	2.5334
H10	2.2414	3.4324	2.5119	2.2377	1.0844	4.5566	5.5696	2.5309	3.1279		1.8362
H11	2.2374	2.7077	3.1133	2.2380	1.0831	3.5618	4.4372	3.1279	2.5334	1.8362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	177.390	C1	C4	C5	60.422
C1	C4	H8	116.733	C1	C4	H9	116.474
C1	C5	C4	60.422	C1	C5	H10	116.733
C1	C5	H11	116.474	C2	C1	H3	115.903
C2	C1	C4	118.117	C2	C1	C5	118.117
C2	C6	H7	178.239	H3	C1	C4	116.848
H3	C1	C5	116.848	C4	C1	C5	59.156
C4	C5	H10	117.965	C4	C5	H11	118.075
C5	C4	H8	117.965	C5	C4	H9	118.075
H8	C4	H9	115.807	H10	C5	H11	115.807

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3PW91/3-21G*

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	-0.476
2	C	0.173
3	H	0.257
4	C	-0.402
5	C	-0.402
6	C	-0.383
7	H	0.272
8	H	0.235
9	H	0.245
10	H	0.235
11	H	0.245

	x	y	z	Total
	0.841	0.347	0.000	0.909
CHELPG
AIM
ESP

<r²>	120.286
(<r²>)^1/2	10.967

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)