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	hartrees
Energy at 0K	-193.973040
Energy at 298.15K	-193.978126
HF Energy	-193.973040
Nuclear repulsion energy	147.216265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3383	72.54
2	A	3187	3141	15.22
3	A	3172	3126	0.07
4	A	3094	3050	8.89
5	A	3090	3046	8.09
6	A	3088	3044	23.06
7	A	2167	2136	30.78
8	A	1472	1451	0.81
9	A	1444	1423	2.27
10	A	1353	1333	3.75
11	A	1191	1174	0.56
12	A	1180	1163	0.78
13	A	1119	1103	0.39
14	A	1086	1070	1.74
15	A	1049	1034	6.42
16	A	1030	1015	7.49
17	A	954	940	21.52
18	A	874	861	1.48
19	A	810	799	8.73
20	A	803	792	1.06
21	A	746	736	2.49
22	A	635	626	51.11
23	A	571	562	59.44
24	A	503	496	0.00
25	A	496	489	6.33
26	A	200	197	1.45
27	A	193	191	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.000	-0.580
C2	-1.113	-0.000	-0.171
H3	0.417	0.000	-1.657
C4	1.298	0.749	0.242
C5	1.298	-0.749	0.242
C6	-2.271	0.000	0.186
H7	-3.291	-0.000	0.495
H8	2.078	1.270	-0.306
H9	0.940	1.259	1.130
H10	2.078	-1.270	-0.306
H11	0.940	-1.259	1.130

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4334	1.0884	1.5214	1.5214	2.6445	3.7104	2.2342	2.2302	2.2341	2.2302
C2	1.4334		2.1335	2.5587	2.5586	1.2112	2.2771	3.4372	2.7375	3.4370	2.7374
H3	1.0884	2.1335		2.2238	2.2238	3.2592	4.2872	2.4894	3.1033	2.4894	3.1033
C4	1.5214	2.5587	2.2238		1.4987	3.6470	4.6567	1.0861	1.0852	2.2332	2.2254
C5	1.5214	2.5586	2.2238	1.4987		3.6470	4.6566	2.2332	2.2254	1.0861	1.0852
C6	2.6445	1.2112	3.2592	3.6470	3.6470		1.0658	4.5567	3.5755	4.5567	3.5754
H7	3.7104	2.2771	4.2872	4.6567	4.6566	1.0658		5.5747	4.4597	5.5745	4.4595
H8	2.2342	3.4372	2.4894	1.0861	2.2332	4.5567	5.5747		1.8326	2.5407	3.1237
H9	2.2302	2.7375	3.1033	1.0852	2.2254	3.5755	4.4597	1.8326		3.1237	2.5187
H10	2.2341	3.4370	2.4894	2.2332	1.0861	4.5567	5.5745	2.5407	3.1237		1.8326
H11	2.2302	2.7374	3.1033	2.2254	1.0852	3.5754	4.4595	3.1237	2.5187	1.8326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.462	C1	C4	C5	60.494
C1	C4	H8	116.939	C1	C4	H9	116.656
C1	C5	C4	60.494	C1	C5	H10	116.937
C1	C5	H11	116.655	C2	C1	H3	114.881
C2	C1	C4	119.952	C2	C1	C5	119.946
C2	C6	H7	179.677	H3	C1	C4	115.891
H3	C1	C5	115.893	C4	C1	C5	59.012
C4	C5	H10	118.670	C4	C5	H11	118.032
C5	C4	H8	118.668	C5	C4	H9	118.032
H8	C4	H9	115.133	H10	C5	H11	115.133

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B97D3/TZVP

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	-0.163
2	C	0.038
3	H	0.172
4	C	-0.292
5	C	-0.292
6	C	-0.165
7	H	0.129
8	H	0.139
9	H	0.147
10	H	0.139
11	H	0.147

	x	y	z	Total
	1.035	-0.000	-0.036	1.035
CHELPG
AIM
ESP

	x	y	z
x	11.686	-0.000	-0.666
y	-0.000	6.535	0.000
z	-0.666	0.000	6.362

<r²>	120.883
(<r²>)^1/2	10.995

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)