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	hartrees
Energy at 0K	-192.868670
Energy at 298.15K	-192.873745
Nuclear repulsion energy	145.632100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3399	58.82
2	A	3190	3169	11.74
3	A	3096	3076	7.00
4	A	3091	3071	4.55
5	A	2170	2155	12.67
6	A	1487	1477	0.59
7	A	1346	1337	3.64
8	A	1133	1126	0.05
9	A	1125	1118	2.20
10	A	1040	1033	13.93
11	A	902	896	13.18
12	A	794	789	0.92
13	A	731	727	4.17
14	A	677	672	46.55
15	A	468	465	6.02
16	A	199	198	1.47
17	A	3173	3153	0.02
18	A	3089	3068	14.29
19	A	1478	1468	3.75
20	A	1183	1176	0.60
21	A	1091	1084	0.74
22	A	1063	1056	11.63
23	A	856	851	1.42
24	A	759	754	9.87
25	A	628	624	53.64
26	A	511	507	1.23
27	A	210	209	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.648	0.000
C2	-1.087	-0.298	0.000
H3	-0.282	1.703	0.000
C4	1.305	0.285	0.765
C5	1.305	0.285	-0.765
C6	-2.042	-1.054	0.000
H7	-2.855	-1.745	0.000
H8	1.814	1.101	1.278
H9	1.314	-0.677	1.277
H10	1.814	1.101	-1.278
H11	1.314	-0.677	-1.277

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4408	1.0926	1.5552	1.5552	2.6578	3.7253	2.2650	2.2609	2.2650	2.2609
C2	1.4408		2.1569	2.5777	2.5777	1.2176	2.2849	3.4653	2.7459	3.4653	2.7459
H3	1.0926	2.1569		2.2617	2.2617	3.2704	4.3023	2.5281	3.1373	2.5281	3.1373
C4	1.5552	2.5777	2.2617		1.5302	3.6844	4.6914	1.0906	1.0893	2.2584	2.2572
C5	1.5552	2.5777	2.2617	1.5302		3.6844	4.6914	2.2584	2.2572	1.0906	1.0893
C6	2.6578	1.2176	3.2704	3.6844	3.6844		1.0676	4.5985	3.6105	4.5985	3.6105
H7	3.7253	2.2849	4.3023	4.6914	4.6914	1.0676		5.6159	4.4896	5.6159	4.4896
H8	2.2650	3.4653	2.5281	1.0906	2.2584	4.5985	5.6159		1.8467	2.5560	3.1527
H9	2.2609	2.7459	3.1373	1.0893	2.2572	3.6105	4.4896	1.8467		3.1527	2.5544
H10	2.2650	3.4653	2.5281	2.2584	1.0906	4.5985	5.6159	2.5560	3.1527		1.8467
H11	2.2609	2.7459	3.1373	2.2572	1.0893	3.6105	4.4896	3.1527	2.5544	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	177.330	C1	C4	C5	60.532
C1	C4	H8	116.660	C1	C4	H9	116.397
C1	C5	C4	60.532	C1	C5	H10	116.660
C1	C5	H11	116.397	C2	C1	H3	116.042
C2	C1	C4	118.663	C2	C1	C5	118.663
C2	C6	H7	177.987	H3	C1	C4	116.246
H3	C1	C5	116.246	C4	C1	C5	58.937
C4	C5	H10	118.055	C4	C5	H11	118.043
C5	C4	H8	118.055	C5	C4	H9	118.043
H8	C4	H9	115.814	H10	C5	H11	115.814

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: BLYP/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	-0.423
2	C	0.212
3	H	0.209
4	C	-0.328
5	C	-0.328
6	C	-0.339
7	H	0.206
8	H	0.193
9	H	0.202
10	H	0.193
11	H	0.202

	x	y	z	Total
	0.835	0.339	0.000	0.901
CHELPG
AIM
ESP

<r²>	122.570
(<r²>)^1/2	11.071

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)