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	hartrees
Energy at 0K	-193.963239
Energy at 298.15K	-193.968421
Nuclear repulsion energy	147.236738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3503	3351	64.88
2	A	3265	3123	12.23
3	A	3173	3036	8.34
4	A	3168	3031	5.97
5	A	2243	2145	16.05
6	A	1527	1461	0.42
7	A	1402	1341	4.02
8	A	1238	1185	1.17
9	A	1150	1100	0.67
10	A	1072	1025	5.38
11	A	989	946	22.79
12	A	821	786	1.40
13	A	769	736	2.20
14	A	641	613	48.30
15	A	511	488	5.16
16	A	206	197	0.79
17	A	3251	3110	0.08
18	A	3167	3029	17.09
19	A	1486	1422	2.27
20	A	1211	1159	0.58
21	A	1122	1073	1.76
22	A	1081	1034	6.97
23	A	919	879	2.07
24	A	835	799	8.17
25	A	575	550	56.36
26	A	527	504	0.70
27	A	213	204	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	-1.083	-0.313	0.000
H3	-0.307	1.676	0.000
C4	1.283	0.319	0.748
C5	1.283	0.319	-0.748
C6	-1.998	-1.104	0.000
H7	-2.803	-1.804	0.000
H8	1.763	1.143	1.269
H9	1.335	-0.636	1.261
H10	1.763	1.143	-1.269
H11	1.335	-0.636	-1.261

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4369	1.0886	1.5177	1.5177	2.6465	3.7133	2.2321	2.2308	2.2321	2.2308
C2	1.4369		2.1350	2.5611	2.5611	1.2096	2.2764	3.4399	2.7458	3.4399	2.7458
H3	1.0886	2.1350		2.2197	2.2197	3.2543	4.2828	2.4860	3.1028	2.4860	3.1028
C4	1.5177	2.5611	2.2197		1.4955	3.6540	4.6656	1.0864	1.0856	2.2309	2.2247
C5	1.5177	2.5611	2.2197	1.4955		3.6540	4.6656	2.2309	2.2247	1.0864	1.0856
C6	2.6465	1.2096	3.2543	3.6540	3.6540		1.0668	4.5614	3.5935	4.5614	3.5935
H7	3.7133	2.2764	4.2828	4.6656	4.6656	1.0668		5.5810	4.4805	5.5810	4.4805
H8	2.2321	3.4399	2.4860	1.0864	2.2309	4.5614	5.5810		1.8296	2.5388	3.1223
H9	2.2308	2.7458	3.1028	1.0856	2.2247	3.5935	4.4805	1.8296		3.1223	2.5215
H10	2.2321	3.4399	2.4860	2.2309	1.0864	4.5614	5.5810	2.5388	3.1223		1.8296
H11	2.2308	2.7458	3.1028	2.2247	1.0856	3.5935	4.4805	3.1223	2.5215	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.808	C1	C4	C5	60.483
C1	C4	H8	117.028	C1	C4	H9	116.976
C1	C5	C4	60.483	C1	C5	H10	117.028
C1	C5	H11	116.976	C2	C1	H3	114.719
C2	C1	C4	120.159	C2	C1	C5	120.159
C2	C6	H7	179.912	H3	C1	C4	115.806
H3	C1	C5	115.806	C4	C1	C5	59.034
C4	C5	H10	118.695	C4	C5	H11	118.201
C5	C4	H8	118.695	C5	C4	H9	118.201
H8	C4	H9	114.779	H10	C5	H11	114.779

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.187	-0.053
2	C	0.384	0.000
3	H	0.221	0.150
4	C	-0.365	-0.311
5	C	-0.365	-0.311
6	C	-0.683	-0.393
7	H	0.231	0.271
8	H	0.195	0.147
9	H	0.186	0.175
10	H	0.195	0.147
11	H	0.186	0.175

	x	y	z	Total
	0.699	-1.176	0.000	1.368
CHELPG
AIM
ESP	0.809	0.375	0.000	0.891

<r²>	120.446
(<r²>)^1/2	10.975

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)