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	hartrees
Energy at 0K	-157.194355
Energy at 298.15K	-157.203502
HF Energy	-157.194355
Nuclear repulsion energy	127.098096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2993	0.00
2	A₁	3086	2957	0.00
3	A₁	1515	1452	0.00
4	A₁	1170	1121	0.00
5	A₁	1046	1002	0.00
6	A₁	206	197	0.00
7	A₂	1239	1187	0.00
8	A₂	959	919	0.00
9	B₁	1255	1203	0.00
10	B₁	1169	1120	0.00
11	B₁	969	929	0.00
12	B₂	3154	3023	98.40
13	B₂	3077	2948	11.12
14	B₂	1475	1414	4.01
15	B₂	889	852	0.00
16	B₂	635	608	2.65
17	E	3137	3007	19.92
17	E	3137	3007	19.92
18	E	3079	2951	83.80
18	E	3079	2951	83.80
19	E	1470	1408	1.47
19	E	1470	1408	1.47
20	E	1283	1229	2.07
20	E	1283	1229	2.07
21	E	1247	1195	0.23
21	E	1247	1195	0.23
22	E	933	894	2.49
22	E	933	894	2.49
23	E	752	721	0.30
23	E	752	721	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.128
C2	0.000	-1.078	0.128
C3	-1.078	0.000	-0.128
C4	1.078	0.000	-0.128
H5	0.000	1.405	1.175
H6	0.000	1.967	-0.514
H7	0.000	-1.405	1.175
H8	0.000	-1.967	-0.514
H9	-1.405	0.000	-1.175
H10	-1.967	0.000	0.514
H11	1.405	0.000	-1.175
H12	1.967	0.000	0.514

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1567	1.5462	1.5462	1.0972	1.0964	2.6949	3.1124	2.1985	2.2764	2.1985	2.2764
C2	2.1567		1.5462	1.5462	2.6949	3.1124	1.0972	1.0964	2.1985	2.2764	2.1985	2.2764
C3	1.5462	1.5462		2.1567	2.1985	2.2764	2.1985	2.2764	1.0972	1.0964	2.6949	3.1124
C4	1.5462	1.5462	2.1567		2.1985	2.2764	2.1985	2.2764	2.6949	3.1124	1.0972	1.0964
H5	1.0972	2.6949	2.1985	2.1985		1.7808	2.8092	3.7714	3.0775	2.5058	3.0775	2.5058
H6	1.0964	3.1124	2.2764	2.2764	1.7808		3.7714	3.9342	2.5058	2.9660	2.5058	2.9660
H7	2.6949	1.0972	2.1985	2.1985	2.8092	3.7714		1.7808	3.0775	2.5058	3.0775	2.5058
H8	3.1124	1.0964	2.2764	2.2764	3.7714	3.9342	1.7808		2.5058	2.9660	2.5058	2.9660
H9	2.1985	2.1985	1.0972	2.6949	3.0775	2.5058	3.0775	2.5058		1.7808	2.8092	3.7714
H10	2.2764	2.2764	1.0964	3.1124	2.5058	2.9660	2.5058	2.9660	1.7808		3.7714	3.9342
H11	2.1985	2.1985	2.6949	1.0972	3.0775	2.5058	3.0775	2.5058	2.8092	3.7714		1.7808
H12	2.2764	2.2764	3.1124	1.0964	2.5058	2.9660	2.5058	2.9660	3.7714	3.9342	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.438	C1	C3	H9	111.408
C1	C3	H10	117.945	C1	C4	C2	88.438
C1	C4	H11	111.408	C1	C4	H12	117.945
C2	C3	H9	111.408	C2	C3	H10	117.945
C2	C4	H11	111.408	C2	C4	H12	117.945
C3	C1	C4	88.438	C3	C1	H5	111.408
C3	C1	H6	117.945	C3	C2	C4	88.438
C3	C2	H7	111.408	C3	C2	H8	117.945
C4	C1	H5	111.408	C4	C1	H6	117.945
C4	C2	H7	111.408	C4	C2	H8	117.945
H5	C1	H6	108.549	H7	C2	H8	108.549
H9	C3	H10	108.549	H11	C4	H12	108.549

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.705
2	C	0.705
3	C	0.705
4	C	0.705
5	H	-0.363
6	H	-0.342
7	H	-0.363
8	H	-0.342
9	H	-0.363
10	H	-0.342
11	H	-0.363
12	H	-0.342

<r²>	75.013
(<r²>)^1/2	8.661

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)