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	hartrees
Energy at 0K	-157.035736
Energy at 298.15K	-157.044754
HF Energy	-157.035736
Nuclear repulsion energy	126.582210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3023	2988	0.00
2	A₁	2990	2956	0.00
3	A₁	1471	1454	0.00
4	A₁	1135	1122	0.00
5	A₁	1001	990	0.00
6	A₁	192	190	0.00
7	A₂	1213	1199	0.00
8	A₂	939	929	0.00
9	B₁	1216	1202	0.00
10	B₁	1130	1117	0.00
11	B₁	928	918	0.00
12	B₂	3054	3019	90.74
13	B₂	2985	2951	10.78
14	B₂	1440	1423	4.21
15	B₂	865	855	0.07
16	B₂	611	604	3.33
17	E	3037	3003	21.69
17	E	3037	3003	21.69
18	E	2986	2952	79.76
18	E	2986	2952	79.76
19	E	1432	1416	1.40
19	E	1432	1416	1.40
20	E	1243	1229	3.87
20	E	1243	1229	3.87
21	E	1211	1198	0.74
21	E	1211	1198	0.74
22	E	899	888	3.15
22	E	899	888	3.15
23	E	734	726	0.27
23	E	734	726	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.083	0.130
C2	0.000	-1.083	0.130
C3	-1.083	0.000	-0.130
C4	1.083	0.000	-0.130
H5	0.000	1.405	1.182
H6	0.000	1.978	-0.508
H7	0.000	-1.405	1.182
H8	0.000	-1.978	-0.508
H9	-1.405	0.000	-1.182
H10	-1.978	0.000	0.508
H11	1.405	0.000	-1.182
H12	1.978	0.000	0.508

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1662	1.5538	1.5538	1.1002	1.0991	2.7013	3.1266	2.2069	2.2862	2.2069	2.2862
C2	2.1662		1.5538	1.5538	2.7013	3.1266	1.1002	1.0991	2.2069	2.2862	2.2069	2.2862
C3	1.5538	1.5538		2.1662	2.2069	2.2862	2.2069	2.2862	1.1002	1.0991	2.7013	3.1266
C4	1.5538	1.5538	2.1662		2.2069	2.2862	2.2069	2.2862	2.7013	3.1266	1.1002	1.0991
H5	1.1002	2.7013	2.2069	2.2069		1.7850	2.8098	3.7815	3.0887	2.5178	3.0887	2.5178
H6	1.0991	3.1266	2.2862	2.2862	1.7850		3.7815	3.9552	2.5178	2.9757	2.5178	2.9757
H7	2.7013	1.1002	2.2069	2.2069	2.8098	3.7815		1.7850	3.0887	2.5178	3.0887	2.5178
H8	3.1266	1.0991	2.2862	2.2862	3.7815	3.9552	1.7850		2.5178	2.9757	2.5178	2.9757
H9	2.2069	2.2069	1.1002	2.7013	3.0887	2.5178	3.0887	2.5178		1.7850	2.8098	3.7815
H10	2.2862	2.2862	1.0991	3.1266	2.5178	2.9757	2.5178	2.9757	1.7850		3.7815	3.9552
H11	2.2069	2.2069	2.7013	1.1002	3.0887	2.5178	3.0887	2.5178	2.8098	3.7815		1.7850
H12	2.2862	2.2862	3.1266	1.0991	2.5178	2.9757	2.5178	2.9757	3.7815	3.9552	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.385	C1	C3	H9	111.371
C1	C3	H10	118.020	C1	C4	C2	88.385
C1	C4	H11	111.371	C1	C4	H12	118.020
C2	C3	H9	111.371	C2	C3	H10	118.020
C2	C4	H11	111.371	C2	C4	H12	118.020
C3	C1	C4	88.385	C3	C1	H5	111.371
C3	C1	H6	118.020	C3	C2	C4	88.385
C3	C2	H7	111.371	C3	C2	H8	118.020
C4	C1	H5	111.371	C4	C1	H6	118.020
C4	C2	H7	111.371	C4	C2	H8	118.020
H5	C1	H6	108.518	H7	C2	H8	108.518
H9	C3	H10	108.518	H11	C4	H12	108.518

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: PBEPBEultrafine/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	-0.253
2	C	-0.253
3	C	-0.253
4	C	-0.253
5	H	0.118
6	H	0.134
7	H	0.118
8	H	0.134
9	H	0.118
10	H	0.134
11	H	0.118
12	H	0.134

<r²>	75.635
(<r²>)^1/2	8.697

All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)