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	hartrees
Energy at 0K	-193.942735
Energy at 298.15K	-193.947691
Nuclear repulsion energy	145.908756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3392	64.61
2	A	3166	3142	17.19
3	A	3074	3050	9.84
4	A	3065	3041	9.30
5	A	2160	2143	14.79
6	A	1469	1458	0.30
7	A	1346	1335	6.46
8	A	1178	1169	0.60
9	A	1111	1102	0.62
10	A	1028	1020	4.71
11	A	936	929	15.58
12	A	792	786	0.99
13	A	735	729	2.37
14	A	583	579	44.74
15	A	486	483	1.68
16	A	198	197	0.43
17	A	3152	3128	0.04
18	A	3070	3046	21.17
19	A	1443	1432	0.82
20	A	1173	1164	0.40
21	A	1079	1071	1.46
22	A	1038	1030	5.27
23	A	853	847	0.29
24	A	788	781	7.72
25	A	529	525	29.41
26	A	478	474	19.57
27	A	207	205	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.632	0.000
C2	-1.096	-0.307	0.000
H3	-0.297	1.686	0.000
C4	1.301	0.311	0.756
C5	1.301	0.311	-0.756
C6	-2.028	-1.094	0.000
H7	-2.844	-1.787	0.000
H8	1.786	1.137	1.281
H9	1.349	-0.649	1.271
H10	1.786	1.137	-1.281
H11	1.349	-0.649	-1.271

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4431	1.0952	1.5384	1.5384	2.6630	3.7337	2.2553	2.2537	2.2553	2.2537
C2	1.4431		2.1469	2.5883	2.5883	1.2200	2.2906	3.4688	2.7772	3.4688	2.7772
H3	1.0952	2.1469		2.2397	2.2397	3.2747	4.3068	2.5066	3.1277	2.5066	3.1277
C4	1.5384	2.5883	2.2397		1.5114	3.6917	4.7069	1.0924	1.0915	2.2507	2.2437
C5	1.5384	2.5883	2.2397	1.5114		3.6917	4.7069	2.2507	2.2437	1.0924	1.0915
C6	2.6630	1.2200	3.2747	3.6917	3.6917		1.0707	4.6007	3.6358	4.6007	3.6358
H7	3.7337	2.2906	4.3068	4.7069	4.7069	1.0707		5.6240	4.5268	5.6240	4.5268
H8	2.2553	3.4688	2.5066	1.0924	2.2507	4.6007	5.6240		1.8394	2.5620	3.1460
H9	2.2537	2.7772	3.1277	1.0915	2.2437	3.6358	4.5268	1.8394		3.1460	2.5426
H10	2.2553	3.4688	2.5066	2.2507	1.0924	4.6007	5.6240	2.5620	3.1460		1.8394
H11	2.2537	2.7772	3.1277	2.2437	1.0915	3.6358	4.5268	3.1460	2.5426	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.609	C1	C4	C5	60.580
C1	C4	H8	117.007	C1	C4	H9	116.929
C1	C5	C4	60.580	C1	C5	H10	117.007
C1	C5	H11	116.929	C2	C1	H3	114.824
C2	C1	C4	120.445	C2	C1	C5	120.445
C2	C6	H7	179.826	H3	C1	C4	115.486
H3	C1	C5	115.486	C4	C1	C5	58.840
C4	C5	H10	118.744	C4	C5	H11	118.191
C5	C4	H8	118.744	C5	C4	H9	118.191
H8	C4	H9	114.756	H10	C5	H11	114.756

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: BLYP/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	-0.233
2	C	0.385
3	H	0.109
4	C	-0.179
5	C	-0.179
6	C	-0.441
7	H	0.115
8	H	0.101
9	H	0.110
10	H	0.101
11	H	0.110

	x	y	z	Total
	0.813	0.376	0.000	0.896
CHELPG
AIM
ESP

<r²>	122.608
(<r²>)^1/2	11.073

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)