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	hartrees
Energy at 0K	-193.988975
Energy at 298.15K	-193.994280
Nuclear repulsion energy	146.434471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3379	65.76
2	A	3265	3141	18.74
3	A	3172	3051	9.26
4	A	3165	3045	6.53
5	A	2232	2147	13.75
6	A	1533	1475	0.61
7	A	1413	1359	3.34
8	A	1230	1184	0.49
9	A	1162	1118	1.49
10	A	1102	1060	8.63
11	A	973	936	21.01
12	A	832	800	1.25
13	A	765	736	4.38
14	A	690	664	56.60
15	A	518	498	8.33
16	A	212	204	1.13
17	A	3249	3125	0.08
18	A	3164	3043	17.21
19	A	1515	1457	3.89
20	A	1228	1182	0.70
21	A	1153	1110	0.01
22	A	1119	1076	10.99
23	A	918	883	0.03
24	A	832	800	13.33
25	A	640	615	67.61
26	A	535	514	1.86
27	A	217	209	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.629	0.000
C2	-1.095	-0.305	0.000
H3	-0.298	1.675	0.000
C4	1.296	0.312	0.755
C5	1.296	0.312	-0.755
C6	-2.019	-1.093	0.000
H7	-2.828	-1.784	0.000
H8	1.780	1.130	1.278
H9	1.349	-0.641	1.269
H10	1.780	1.130	-1.278
H11	1.349	-0.641	-1.269

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4395	1.0872	1.5330	1.5330	2.6540	3.7179	2.2479	2.2459	2.2479	2.2459
C2	1.4395		2.1341	2.5826	2.5826	1.2145	2.2784	3.4584	2.7748	3.4584	2.7748
H3	1.0872	2.1341		2.2288	2.2288	3.2596	4.2857	2.4998	3.1123	2.4998	3.1123
C4	1.5330	2.5826	2.2288		1.5094	3.6790	4.6876	1.0849	1.0842	2.2440	2.2374
C5	1.5330	2.5826	2.2288	1.5094		3.6790	4.6876	2.2440	2.2374	1.0849	1.0842
C6	2.6540	1.2145	3.2596	3.6790	3.6790		1.0639	4.5836	3.6276	4.5836	3.6276
H7	3.7179	2.2784	4.2857	4.6876	4.6876	1.0639		5.6001	4.5129	5.6001	4.5129
H8	2.2479	3.4584	2.4998	1.0849	2.2440	4.5836	5.6001		1.8226	2.5564	3.1320
H9	2.2459	2.7748	3.1123	1.0842	2.2374	3.6276	4.5129	1.8226		3.1320	2.5377
H10	2.2479	3.4584	2.4998	2.2440	1.0849	4.5836	5.6001	2.5564	3.1320		1.8226
H11	2.2459	2.7748	3.1123	2.2374	1.0842	3.6276	4.5129	3.1320	2.5377	1.8226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.945	C1	C4	C5	60.510
C1	C4	H8	117.305	C1	C4	H9	117.172
C1	C5	C4	60.510	C1	C5	H10	117.305
C1	C5	H11	117.172	C2	C1	H3	114.541
C2	C1	C4	120.613	C2	C1	C5	120.613
C2	C6	H7	179.996	H3	C1	C4	115.509
H3	C1	C5	115.509	C4	C1	C5	58.981
C4	C5	H10	118.852	C4	C5	H11	118.309
C5	C4	H8	118.852	C5	C4	H9	118.309
H8	C4	H9	114.328	H10	C5	H11	114.328

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/6-31G

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	-0.216
2	C	0.179
3	H	0.171
4	C	-0.264
5	C	-0.264
6	C	-0.453
7	H	0.228
8	H	0.150
9	H	0.160
10	H	0.150
11	H	0.160

	x	y	z	Total
	0.784	0.362	0.000	0.864
CHELPG
AIM
ESP

	x	y	z
x	8.651	2.412	0.000
y	2.412	6.499	0.000
z	0.000	0.000	5.014

<r²>	121.964
(<r²>)^1/2	11.044

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)