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	hartrees
Energy at 0K	-31.759535
Energy at 298.15K	-31.764803
Nuclear repulsion energy	76.395722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3454	3348	64.83
2	A	3219	3120	26.10
3	A	3132	3036	11.46
4	A	3119	3024	13.09
5	A	2177	2110	21.43
6	A	1502	1456	0.55
7	A	1369	1327	6.46
8	A	1197	1160	1.00
9	A	1130	1096	0.66
10	A	1049	1017	5.87
11	A	944	915	22.87
12	A	802	777	1.99
13	A	746	723	4.26
14	A	705	683	68.61
15	A	507	491	10.91
16	A	209	203	1.12
17	A	3204	3106	0.03
18	A	3115	3019	30.08
19	A	1467	1422	1.42
20	A	1193	1156	0.70
21	A	1107	1073	2.13
22	A	1060	1027	6.05
23	A	891	863	0.86
24	A	807	783	12.27
25	A	676	656	72.28
26	A	548	531	12.38
27	A	226	219	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	-1.150	-0.255	0.000
H3	-0.240	1.693	0.000
C4	1.272	0.224	0.758
C5	1.272	0.224	-0.758
C6	-2.124	-0.981	0.000
H7	-2.975	-1.625	0.000
H8	1.812	1.015	1.275
H9	1.255	-0.734	1.272
H10	1.812	1.015	-1.275
H11	1.255	-0.734	-1.272

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4509	1.0901	1.5354	1.5354	2.6655	3.7335	2.2489	2.2478	2.2489	2.2478
C2	1.4509		2.1501	2.5827	2.5827	1.2147	2.2826	3.4656	2.7623	3.4656	2.7623
H3	1.0901	2.1501		2.2405	2.2405	3.2710	4.3006	2.5093	3.1215	2.5093	3.1215
C4	1.5354	2.5827	2.2405		1.5155	3.6821	4.6942	1.0884	1.0874	2.2473	2.2444
C5	1.5354	2.5827	2.2405	1.5155		3.6821	4.6942	2.2473	2.2444	1.0884	1.0874
C6	2.6655	1.2147	3.2710	3.6821	3.6821		1.0680	4.5932	3.6184	4.5932	3.6184
H7	3.7335	2.2826	4.3006	4.6942	4.6942	1.0680		5.6137	4.5062	5.6137	4.5062
H8	2.2489	3.4656	2.5093	1.0884	2.2473	4.5932	5.6137		1.8355	2.5509	3.1397
H9	2.2478	2.7623	3.1215	1.0874	2.2444	3.6184	4.5062	1.8355		3.1397	2.5436
H10	2.2489	3.4656	2.5093	2.2473	1.0884	4.5932	5.6137	2.5509	3.1397		1.8355
H11	2.2478	2.7623	3.1215	2.2444	1.0874	3.6184	4.5062	3.1397	2.5436	1.8355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.146	C1	C4	C5	60.428
C1	C4	H8	116.960	C1	C4	H9	116.938
C1	C5	C4	60.428	C1	C5	H10	116.960
C1	C5	H11	116.938	C2	C1	H3	114.851
C2	C1	C4	119.703	C2	C1	C5	119.703
C2	C6	H7	179.609	H3	C1	C4	116.127
H3	C1	C5	116.127	C4	C1	C5	59.143
C4	C5	H10	118.403	C4	C5	H11	118.215
C5	C4	H8	118.403	C5	C4	H9	118.215
H8	C4	H9	115.039	H10	C5	H11	115.039

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/CEP-121G*

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	0.114
2	C	0.433
3	H	0.219
4	C	-0.420
5	C	-0.420
6	C	-1.075
7	H	0.402
8	H	0.179
9	H	0.195
10	H	0.179
11	H	0.195

	x	y	z	Total
	0.880	0.366	0.000	0.953
CHELPG
AIM
ESP

	x	y	z
x	10.252	2.247	0.000
y	2.247	7.155	0.000
z	0.000	0.000	6.190

<r²>	99.066
(<r²>)^1/2	9.953

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)