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	hartrees
Energy at 0K	-156.024905
Energy at 298.15K	-156.030677
HF Energy	-156.024905
Nuclear repulsion energy	109.613460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3020	12.12
2	A₁	3103	3002	13.56
3	A₁	1826	1767	10.05
4	A₁	1487	1439	0.31
5	A₁	1447	1400	0.59
6	A₁	1061	1027	3.24
7	A₁	1035	1001	3.13
8	A₁	739	715	5.38
9	A₂	3170	3067	0.00
10	A₂	1167	1130	0.00
11	A₂	960	928	0.00
12	A₂	621	601	0.00
13	B₁	3183	3079	13.37
14	B₁	1098	1063	2.03
15	B₁	928	898	44.03
16	B₁	753	728	2.50
17	B₁	296	286	4.52
18	B₂	3198	3095	10.61
19	B₂	3102	3001	15.63
20	B₂	1452	1405	2.62
21	B₂	1144	1107	5.71
22	B₂	1077	1042	0.81
23	B₂	901	872	15.50
24	B₂	359	347	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.632
C2	0.000	0.000	0.316
H3	0.000	0.924	2.197
H4	0.000	-0.924	2.197
C5	0.000	0.768	-0.930
C6	0.000	-0.768	-0.930
H7	0.910	1.273	-1.231
H8	-0.910	1.273	-1.231
H9	-0.910	-1.273	-1.231
H10	0.910	-1.273	-1.231

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3160	1.0831	1.0831	2.6744	2.6744	3.2627	3.2627	3.2627	3.2627
C2	1.3160		2.0956	2.0956	1.4633	1.4633	2.2002	2.2002	2.2002	2.2002
H3	1.0831	2.0956		1.8484	3.1305	3.5550	3.5638	3.5638	4.1719	4.1719
H4	1.0831	2.0956	1.8484		3.5550	3.1305	4.1719	4.1719	3.5638	3.5638
C5	2.6744	1.4633	3.1305	3.5550		1.5352	1.0833	1.0833	2.2541	2.2541
C6	2.6744	1.4633	3.5550	3.1305	1.5352		2.2541	2.2541	1.0833	1.0833
H7	3.2627	2.2002	3.5638	4.1719	1.0833	2.2541		1.8196	3.1286	2.5451
H8	3.2627	2.2002	3.5638	4.1719	1.0833	2.2541	1.8196		2.5451	3.1286
H9	3.2627	2.2002	4.1719	3.5638	2.2541	1.0833	3.1286	2.5451		1.8196
H10	3.2627	2.2002	4.1719	3.5638	2.2541	1.0833	2.5451	3.1286	1.8196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.360	C1	C2	C6	148.360
C2	C1	H3	121.428	C2	C1	H4	121.428
C2	C5	C6	58.360	C2	C5	H7	118.776
C2	C5	H8	118.776	C2	C6	C5	58.360
C2	C6	H9	118.776	C2	C6	H10	118.776
H3	C1	H4	117.144	C5	C2	C6	63.280
C5	C6	H9	117.780	C5	C6	H10	117.780
C6	C5	H7	117.780	C6	C5	H8	117.780
H7	C5	H8	114.248	H9	C6	H10	114.248

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.487
2	C	0.762
3	H	0.227
4	H	0.227
5	C	-0.779
6	C	-0.779
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207

<r²>	76.942
(<r²>)^1/2	8.772

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)