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	hartrees
Energy at 0K	-193.975202
Energy at 298.15K	-193.980396
Nuclear repulsion energy	146.944874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3371	79.47
2	A	3254	3140	7.14
3	A	3161	3050	5.34
4	A	3150	3040	4.81
5	A	2233	2155	19.73
6	A	1483	1431	0.65
7	A	1371	1323	2.80
8	A	1222	1179	1.03
9	A	1128	1088	0.37
10	A	1049	1012	4.27
11	A	980	946	22.39
12	A	811	782	1.34
13	A	760	733	2.04
14	A	674	650	38.98
15	A	500	482	6.90
16	A	199	192	1.16
17	A	3240	3127	0.19
18	A	3145	3035	12.81
19	A	1431	1381	3.09
20	A	1183	1142	0.63
21	A	1097	1058	1.69
22	A	1057	1020	5.27
23	A	909	877	3.99
24	A	820	791	6.57
25	A	616	594	45.49
26	A	513	495	0.81
27	A	207	200	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.634	0.000
C2	-1.082	-0.313	0.000
H3	-0.316	1.682	0.000
C4	1.284	0.321	0.749
C5	1.284	0.321	-0.749
C6	-1.998	-1.110	0.000
H7	-2.806	-1.815	0.000
H8	1.766	1.149	1.272
H9	1.332	-0.640	1.264
H10	1.766	1.149	-1.272
H11	1.332	-0.640	-1.264

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4381	1.0940	1.5187	1.5187	2.6524	3.7246	2.2365	2.2351	2.2365	2.2351
C2	1.4381		2.1372	2.5610	2.5610	1.2142	2.2865	3.4449	2.7445	3.4449	2.7445
H3	1.0940	2.1372		2.2292	2.2292	3.2598	4.2930	2.4967	3.1149	2.4967	3.1149
C4	1.5187	2.5610	2.2292		1.4979	3.6576	4.6743	1.0919	1.0914	2.2367	2.2309
C5	1.5187	2.5610	2.2292	1.4979		3.6576	4.6743	2.2367	2.2309	1.0919	1.0914
C6	2.6524	1.2142	3.2598	3.6576	3.6576		1.0722	4.5706	3.5929	4.5706	3.5929
H7	3.7246	2.2865	4.2930	4.6743	4.6743	1.0722		5.5954	4.4838	5.5954	4.4838
H8	2.2365	3.4449	2.4967	1.0919	2.2367	4.5706	5.5954		1.8412	2.5439	3.1337
H9	2.2351	2.7445	3.1149	1.0914	2.2309	3.5929	4.4838	1.8412		3.1337	2.5275
H10	2.2365	3.4449	2.4967	2.2367	1.0919	4.5706	5.5954	2.5439	3.1337		1.8412
H11	2.2351	2.7445	3.1149	2.2309	1.0914	3.5929	4.4838	3.1337	2.5275	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.818	C1	C4	C5	60.453
C1	C4	H8	116.943	C1	C4	H9	116.868
C1	C5	C4	60.453	C1	C5	H10	116.943
C1	C5	H11	116.868	C2	C1	H3	114.451
C2	C1	C4	119.998	C2	C1	C5	119.998
C2	C6	H7	179.951	H3	C1	C4	116.176
H3	C1	C5	116.176	C4	C1	C5	59.094
C4	C5	H10	118.618	C4	C5	H11	118.145
C5	C4	H8	118.618	C5	C4	H9	118.145
H8	C4	H9	114.985	H10	C5	H11	114.985

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3PW91/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	-0.220
2	C	0.456
3	H	0.050
4	C	-0.034
5	C	-0.034
6	C	-0.445
7	H	0.001
8	H	0.053
9	H	0.059
10	H	0.053
11	H	0.059

	x	y	z	Total
	0.833	0.408	0.000	0.928
CHELPG
AIM
ESP

<r²>	121.024
(<r²>)^1/2	11.001

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)