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	hartrees
Energy at 0K	-155.043740
Energy at 298.15K	-155.050136
HF Energy	-155.043740
Nuclear repulsion energy	115.544483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3343	3192	0.41
2	A₁	3238	3091	19.57
3	A₁	3135	2993	30.21
4	A₁	1561	1490	1.62
5	A₁	1276	1218	0.95
6	A₁	1121	1071	0.12
7	A₁	876	836	2.01
8	A₁	808	771	17.68
9	A₁	458	437	2.74
10	A₂	1206	1151	0.00
11	A₂	1117	1066	0.00
12	A₂	963	919	0.00
13	A₂	826	789	0.00
14	B₁	3325	3174	0.73
15	B₁	1182	1128	23.31
16	B₁	1172	1119	27.89
17	B₁	1031	984	1.82
18	B₁	759	725	60.13
19	B₂	3239	3092	6.06
20	B₂	3139	2996	26.85
21	B₂	1528	1459	0.52
22	B₂	1302	1242	0.00
23	B₂	1088	1039	1.33
24	B₂	960	916	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	0.000	-0.341
C2	-0.751	0.000	-0.341
C3	0.000	1.137	0.325
C4	0.000	-1.137	0.325
H5	1.489	0.000	-1.119
H6	-1.489	0.000	-1.119
H7	0.000	2.088	-0.198
H8	0.000	-2.088	-0.198
H9	0.000	1.200	1.412
H10	0.000	-1.200	1.412

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5012	1.5169	1.5169	1.0726	2.3710	2.2235	2.2235	2.2529	2.2529
C2	1.5012		1.5169	1.5169	2.3710	1.0726	2.2235	2.2235	2.2529	2.2529
C3	1.5169	1.5169		2.2744	2.3658	2.3658	1.0855	3.2675	1.0881	2.5772
C4	1.5169	1.5169	2.2744		2.3658	2.3658	3.2675	1.0855	2.5772	1.0881
H5	1.0726	2.3710	2.3658	2.3658		2.9785	2.7250	2.7250	3.1720	3.1720
H6	2.3710	1.0726	2.3658	2.3658	2.9785		2.7250	2.7250	3.1720	3.1720
H7	2.2235	2.2235	1.0855	3.2675	2.7250	2.7250		4.1762	1.8386	3.6609
H8	2.2235	2.2235	3.2675	1.0855	2.7250	2.7250	4.1762		3.6609	1.8386
H9	2.2529	2.2529	1.0881	2.5772	3.1720	3.1720	1.8386	3.6609		2.3997
H10	2.2529	2.2529	2.5772	1.0881	3.1720	3.1720	3.6609	1.8386	2.3997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.340	C1	C2	C4	60.340
C1	C2	H6	133.522	C1	C3	C2	59.319
C1	C3	H7	116.410	C1	C3	H9	118.809
C1	C4	C2	59.319	C1	C4	H8	116.410
C1	C4	H10	118.809	C2	C1	C3	60.340
C2	C1	C4	60.340	C2	C1	H5	133.522
C2	C3	H7	116.410	C2	C3	H9	118.809
C2	C4	H8	116.410	C2	C4	H10	118.809
C3	C1	C4	97.126	C3	C1	H5	131.254
C3	C2	C4	97.126	C3	C2	H6	131.254
C4	C1	H5	131.254	C4	C2	H6	131.254
H7	C3	H9	115.533	H8	C4	H10	115.533

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)

using model chemistry: mPW1PW91/3-21G

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	-0.296
2	C	-0.296
3	C	-0.363
4	C	-0.363
5	H	0.212
6	H	0.212
7	H	0.228
8	H	0.228
9	H	0.219
10	H	0.219

<r²>	62.999
(<r²>)^1/2	7.937

All results from a given calculation for C4H6 (Bicyclo[1.1.0]butane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)