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	hartrees
Energy at 0K	-192.806503
Energy at 298.15K	-192.812145
HF Energy	-192.806503
Nuclear repulsion energy	148.493779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3280	77.99
2	A	3374	3058	19.54
3	A	3358	3044	0.10
4	A	3310	3000	5.55
5	A	3284	2976	10.47
6	A	3276	2970	22.52
7	A	2381	2158	20.33
8	A	1637	1483	0.75
9	A	1591	1442	1.96
10	A	1499	1359	5.54
11	A	1303	1181	0.77
12	A	1298	1176	1.37
13	A	1233	1117	0.18
14	A	1226	1111	0.77
15	A	1200	1087	4.13
16	A	1177	1067	3.86
17	A	1020	924	24.91
18	A	1003	909	5.97
19	A	889	806	11.97
20	A	866	785	2.45
21	A	826	748	44.68
22	A	801	726	6.01
23	A	779	706	54.06
24	A	574	520	8.33
25	A	551	499	16.09
26	A	233	211	2.36
27	A	228	207	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.615	0.153	0.000
C2	-0.569	0.978	0.000
H3	1.538	0.698	0.000
C4	0.615	-1.156	0.744
C5	0.615	-1.156	-0.744
C6	-1.535	1.647	0.000
H7	-2.424	2.212	0.000
H8	1.516	-1.422	1.260
H9	-0.291	-1.432	1.246
H10	1.516	-1.422	-1.260
H11	-0.291	-1.432	-1.246

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4428	1.0722	1.5052	1.5052	2.6186	3.6706	2.2090	2.2099	2.2090	2.2099
C2	1.4428		2.1251	2.5510	2.5510	1.1758	2.2280	3.4196	2.7276	3.4196	2.7276
H3	1.0722	2.1251		2.2004	2.2004	3.2166	4.2413	2.4663	3.0713	2.4663	3.0713
C4	1.5052	2.5510	2.2004		1.4887	3.6102	4.5964	1.0720	1.0713	2.2140	2.2041
C5	1.5052	2.5510	2.2004	1.4887		3.6102	4.5964	2.2140	2.2041	1.0720	1.0713
C6	2.6186	1.1758	3.2166	3.6102	3.6102		1.0527	4.5076	3.5477	4.5076	3.5477
H7	3.6706	2.2280	4.2413	4.5964	4.5964	1.0527		5.5058	4.4025	5.5058	4.4025
H8	2.2090	3.4196	2.4663	1.0720	2.2140	4.5076	5.5058		1.8064	2.5207	3.0896
H9	2.2099	2.7276	3.0713	1.0713	2.2041	3.5477	4.4025	1.8064		3.0896	2.4923
H10	2.2090	3.4196	2.4663	2.2140	1.0720	4.5076	5.5058	2.5207	3.0896		1.8064
H11	2.2099	2.7276	3.0713	2.2041	1.0713	3.5477	4.4025	3.0896	2.4923	1.8064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.790	C1	C4	C5	60.361
C1	C4	H8	117.002	C1	C4	H9	117.125
C1	C5	C4	60.361	C1	C5	H10	117.002
C1	C5	H11	117.125	C2	C1	H3	114.530
C2	C1	C4	119.826	C2	C1	C5	119.826
C2	C6	H7	177.715	H3	C1	C4	116.229
H3	C1	C5	116.229	C4	C1	C5	59.278
C4	C5	H10	118.774	C4	C5	H11	117.928
C5	C4	H8	118.774	C5	C4	H9	117.928
H8	C4	H9	114.879	H10	C5	H11	114.879

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: HF/Def2TZVPP

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	-0.254
3	H	0.057
4	C	-0.068
5	C	-0.068
6	C	0.091
7	H	0.192
8	H	0.053
9	H	0.057
10	H	0.053
11	H	0.057

	x	y	z	Total
	0.930	0.000	-0.019	0.930
CHELPG
AIM
ESP

	x	y	z
x	10.433	-0.000	-0.433
y	-0.000	6.468	0.000
z	-0.433	0.000	6.218

<r²>	119.521
(<r²>)^1/2	10.933

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)