All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.320221
Energy at 298.15K	-235.312323
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.320221
Energy at 298.15K	-235.334509
HF Energy	-234.167706
Nuclear repulsion energy	249.623156

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CBS-Q

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3256	3256	175.73
2	A'	3244	3244	32.76
3	A'	3238	3238	36.52
4	A'	3217	3217	12.31
5	A'	3198	3198	9.34
6	A'	3196	3196	14.01
7	A'	3176	3176	40.67
8	A'	3174	3174	30.22
9	A'	1644	1644	3.24
10	A'	1632	1632	2.17
11	A'	1630	1630	4.45
12	A'	1553	1553	5.08
13	A'	1552	1552	0.91
14	A'	1508	1508	2.69
15	A'	1495	1495	7.17
16	A'	1409	1409	1.53
17	A'	1358	1358	0.48
18	A'	1300	1300	0.13
19	A'	1203	1203	0.39
20	A'	1120	1120	0.32
21	A'	1035	1035	0.67
22	A'	1019	1019	0.41
23	A'	927	927	0.69
24	A'	851	851	0.81
25	A'	695	695	1.15
26	A'	461	461	0.03
27	A'	345	345	0.07
28	A'	103	103	0.01
29	A"	3246	3246	45.84
30	A"	3242	3242	24.93
31	A"	3240	3240	38.27
32	A"	3196	3196	88.67
33	A"	1635	1635	1.67
34	A"	1632	1632	0.20
35	A"	1615	1615	1.99
36	A"	1425	1425	1.05
37	A"	1393	1393	0.01
38	A"	1358	1358	0.11
39	A"	1245	1245	0.44
40	A"	1228	1228	0.00
41	A"	1077	1077	2.07
42	A"	974	974	0.06
43	A"	970	970	0.30
44	A"	870	870	0.10
45	A"	399	399	0.00
46	A"	277	277	0.06
47	A"	264	264	0.00
48	A"	247	247	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39035.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39035.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CBS-Q

A	B	C
0.25321	0.07755	0.07129

See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	0.081	1.080
C2	0.250	0.081	-1.080
C3	-0.657	0.722	0.000
C4	0.841	-0.863	0.000
C5	-0.840	2.233	0.000
C6	0.250	-2.270	0.000
H7	0.990	0.786	1.455
H8	-0.240	-0.385	1.933
H9	0.990	0.786	-1.455
H10	-0.240	-0.385	-1.933
H11	-1.634	0.242	0.000
H12	1.926	-0.931	0.000
H13	0.122	2.744	0.000
H14	-0.839	-2.247	0.000
H15	-1.391	2.563	-0.880
H16	-1.391	2.563	0.880
H17	0.568	-2.826	-0.880
H18	0.568	-2.826	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1607	1.5494	1.5513	2.6430	2.5871	1.0885	1.0882	2.7333	3.0882	2.1774	2.2364	2.8768	2.7884	3.5630	2.9820	3.5211	2.9315
C2	2.1607		1.5494	1.5513	2.6430	2.5871	2.7333	3.0882	1.0885	1.0882	2.1774	2.2364	2.8768	2.7884	2.9820	3.5630	2.9315	3.5211
C3	1.5494	1.5494		2.1804	1.5217	3.1263	2.1984	2.2664	2.1984	2.2664	1.0886	3.0669	2.1668	2.9752	2.1682	2.1682	3.8559	3.8559
C4	1.5513	1.5513	2.1804		3.5223	1.5260	2.2036	2.2653	2.2036	2.2653	2.7097	1.0877	3.6778	2.1770	4.1819	4.1819	2.1691	2.1691
C5	2.6430	2.6430	1.5217	3.5223		4.6326	2.7494	3.3092	2.7494	3.3092	2.1434	4.2027	1.0894	4.4803	1.0894	1.0894	5.3248	5.3248
C6	2.5871	2.5871	3.1263	1.5260	4.6326		3.4641	2.7436	3.4641	2.7436	3.1395	2.1451	5.0155	1.0894	5.1789	5.1789	1.0891	1.0891
H7	1.0885	2.7333	2.1984	2.2036	2.7494	3.4641		1.7644	2.9092	3.7894	3.0491	2.4372	2.5894	3.8292	3.7786	3.0263	4.3217	3.6817
H8	1.0882	3.0882	2.2664	2.2653	3.3092	2.7436	1.7644		3.7894	3.8659	2.4642	2.9540	3.6960	2.7501	4.2342	3.3354	3.8114	2.7784
H9	2.7333	1.0885	2.1984	2.2036	2.7494	3.4641	2.9092	3.7894		1.7644	3.0491	2.4372	2.5894	3.8292	3.0263	3.7786	3.6817	4.3217
H10	3.0882	1.0882	2.2664	2.2653	3.3092	2.7436	3.7894	3.8659	1.7644		2.4642	2.9540	3.6960	2.7501	3.3354	4.2342	2.7784	3.8114
H11	2.1774	2.1774	1.0886	2.7097	2.1434	3.1395	3.0491	2.4642	3.0491	2.4642		3.7482	3.0568	2.6130	2.4940	2.4940	3.8778	3.8778
H12	2.2364	2.2364	3.0669	1.0877	4.2027	2.1451	2.4372	2.9540	2.4372	2.9540	3.7482		4.0943	3.0627	4.8975	4.8975	2.4921	2.4921
H13	2.8768	2.8768	2.1668	3.6778	1.0894	5.0155	2.5894	3.6960	2.5894	3.6960	3.0568	4.0943		5.0833	1.7597	1.7597	5.6572	5.6572
H14	2.7884	2.7884	2.9752	2.1770	4.4803	1.0894	3.8292	2.7501	3.8292	2.7501	2.6130	3.0627	5.0833		4.9211	4.9211	1.7582	1.7582
H15	3.5630	2.9820	2.1682	4.1819	1.0894	5.1789	3.7786	4.2342	3.0263	3.3354	2.4940	4.8975	1.7597	4.9211		1.7598	5.7342	5.9983
H16	2.9820	3.5630	2.1682	4.1819	1.0894	5.1789	3.0263	3.3354	3.7786	4.2342	2.4940	4.8975	1.7597	4.9211	1.7598		5.9983	5.7342
H17	3.5211	2.9315	3.8559	2.1691	5.3248	1.0891	4.3217	3.8114	3.6817	2.7784	3.8778	2.4921	5.6572	1.7582	5.7342	5.9983		1.7609
H18	2.9315	3.5211	3.8559	2.1691	5.3248	1.0891	3.6817	2.7784	4.3217	3.8114	3.8778	2.4921	5.6572	1.7582	5.9983	5.7342	1.7609

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.418		C1	C3	C5	118.766
C1	C3	H11	110.037		C1	C4	C2	88.278
C1	C4	C6	114.427		C1	C4	H12	114.726
C2	C3	C5	118.766		C2	C3	H11	110.037
C2	C4	C6	114.427		C2	C4	H12	114.726
C3	C1	C4	89.370		C3	C1	H7	111.705
C3	C1	H8	117.399		C3	C2	C4	89.370
C3	C2	H9	111.705		C3	C2	H10	117.399
C3	C5	H13	111.082		C3	C5	H15	111.193
C3	C5	H16	111.193		C4	C1	H7	111.986
C4	C1	H8	117.154		C4	C2	H9	111.986
C4	C2	H10	117.154		C4	C6	H14	111.598
C4	C6	H17	110.981		C4	C6	H18	110.981
C5	C3	H11	109.274		C6	C4	H12	109.164
H7	C1	H8	108.308		H9	C2	H10	108.308
H13	C5	H15	107.731		H13	C5	H16	107.731
H14	C6	H17	107.616		H14	C6	H18	107.616
H15	C5	H16	107.742		H17	C6	H18	107.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability