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	hartrees
Energy at 0K	-194.046310
Energy at 298.15K	-194.051485
Nuclear repulsion energy	146.652314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3378	78.33
2	A	3235	3138	10.64
3	A	3143	3049	7.00
4	A	3134	3040	5.59
5	A	2227	2160	16.75
6	A	1480	1436	0.55
7	A	1368	1327	3.63
8	A	1213	1176	0.99
9	A	1127	1094	0.43
10	A	1049	1017	4.14
11	A	966	937	19.78
12	A	808	783	1.23
13	A	754	732	2.52
14	A	669	649	37.38
15	A	498	484	6.40
16	A	199	193	0.97
17	A	3221	3124	0.17
18	A	3130	3036	15.01
19	A	1436	1393	2.12
20	A	1186	1150	0.57
21	A	1099	1066	1.13
22	A	1062	1030	4.68
23	A	892	865	2.87
24	A	815	790	7.32
25	A	609	591	43.34
26	A	510	495	0.47
27	A	208	202	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	-1.087	-0.312	0.000
H3	-0.312	1.684	0.000
C4	1.288	0.318	0.751
C5	1.288	0.318	-0.751
C6	-2.004	-1.107	0.000
H7	-2.813	-1.810	0.000
H8	1.773	1.146	1.274
H9	1.335	-0.643	1.266
H10	1.773	1.146	-1.274
H11	1.335	-0.643	-1.266

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4414	1.0942	1.5243	1.5243	2.6553	3.7271	2.2418	2.2401	2.2418	2.2401
C2	1.4414		2.1410	2.5692	2.5692	1.2139	2.2857	3.4531	2.7525	3.4531	2.7525
H3	1.0942	2.1410		2.2334	2.2334	3.2640	4.2970	2.5012	3.1191	2.5012	3.1191
C4	1.5243	2.5692	2.2334		1.5028	3.6649	4.6809	1.0922	1.0916	2.2408	2.2353
C5	1.5243	2.5692	2.2334	1.5028		3.6649	4.6809	2.2408	2.2353	1.0922	1.0916
C6	2.6553	1.2139	3.2640	3.6649	3.6649		1.0718	4.5782	3.6004	4.5782	3.6004
H7	3.7271	2.2857	4.2970	4.6809	4.6809	1.0718		5.6025	4.4908	5.6025	4.4908
H8	2.2418	3.4531	2.5012	1.0922	2.2408	4.5782	5.6025		1.8421	2.5475	3.1374
H9	2.2401	2.7525	3.1191	1.0916	2.2353	3.6004	4.4908	1.8421		3.1374	2.5319
H10	2.2418	3.4531	2.5012	2.2408	1.0922	4.5782	5.6025	2.5475	3.1374		1.8421
H11	2.2401	2.7525	3.1191	2.2353	1.0916	3.6004	4.4908	3.1374	2.5319	1.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.877	C1	C4	C5	60.466
C1	C4	H8	116.952	C1	C4	H9	116.849
C1	C5	C4	60.466	C1	C5	H10	116.952
C1	C5	H11	116.849	C2	C1	H3	114.517
C2	C1	C4	120.033	C2	C1	C5	120.033
C2	C6	H7	179.974	H3	C1	C4	116.094
H3	C1	C5	116.094	C4	C1	C5	59.067
C4	C5	H10	118.572	C4	C5	H11	118.125
C5	C4	H8	118.572	C5	C4	H9	118.125
H8	C4	H9	115.028	H10	C5	H11	115.028

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/cc-pVDZ

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	-0.171
2	C	0.473
3	H	0.020
4	C	0.014
5	C	0.014
6	C	-0.438
7	H	-0.029
8	H	0.027
9	H	0.032
10	H	0.027
11	H	0.032

	x	y	z	Total
	0.801	0.402	0.000	0.897
CHELPG
AIM
ESP

	x	y	z
x	9.317	2.407	0.000
y	2.407	7.078	0.000
z	0.000	0.000	5.637

<r²>	121.617
(<r²>)^1/2	11.028

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)