CCCBDB calculation results Page

using model chemistry: HF/CEP-121G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at HF/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-39.902384
Energy at 298.15K	-39.916109
HF Energy	-39.902384
Nuclear repulsion energy	139.542620

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2934	247.77
2	A'	3235	2922	39.83
3	A'	3228	2916	43.78
4	A'	3209	2899	14.03
5	A'	3191	2883	11.99
6	A'	3185	2877	15.80
7	A'	3166	2860	53.33
8	A'	3163	2858	38.58
9	A'	1638	1480	2.89
10	A'	1627	1470	2.87
11	A'	1624	1467	4.60
12	A'	1549	1400	4.30
13	A'	1548	1399	0.97
14	A'	1503	1357	4.23
15	A'	1489	1346	5.68
16	A'	1406	1270	2.03
17	A'	1352	1221	0.68
18	A'	1294	1169	0.42
19	A'	1196	1080	0.44
20	A'	1114	1006	0.28
21	A'	1029	930	0.35
22	A'	1014	916	0.27
23	A'	921	832	0.36
24	A'	847	765	0.80
25	A'	692	625	0.97
26	A'	457	413	0.03
27	A'	341	308	0.05
28	A'	101	91	0.01
29	A"	3235	2923	63.44
30	A"	3230	2918	33.75
31	A"	3228	2916	53.96
32	A"	3184	2876	116.70
33	A"	1628	1471	2.21
34	A"	1625	1468	0.21
35	A"	1608	1453	2.39
36	A"	1422	1285	1.05
37	A"	1388	1254	0.06
38	A"	1355	1224	0.07
39	A"	1240	1120	0.26
40	A"	1222	1104	0.00
41	A"	1070	967	1.32
42	A"	973	879	0.10
43	A"	967	873	0.95
44	A"	867	783	0.00
45	A"	396	358	0.00
46	A"	275	248	0.02
47	A"	262	237	0.00
48	A"	243	219	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38892.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 35135.1 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 HF/CEP-121G*

A	B	C
0.26068	0.07630	0.06947

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.250	0.081	1.084
C2	0.250	0.081	-1.084
C3	-0.661	0.724	0.000
C4	0.845	-0.864	0.000
C5	-0.840	2.241	0.000
C6	0.250	-2.276	0.000
H7	0.988	0.787	1.460
H8	-0.239	-0.388	1.935
H9	0.988	0.787	-1.460
H10	-0.239	-0.388	-1.935
H11	-1.638	0.246	0.000
H12	1.930	-0.934	0.000
H13	0.122	2.749	0.000
H14	-0.838	-2.252	0.000
H15	-1.391	2.571	-0.880
H16	-1.391	2.571	0.880
H17	0.569	-2.833	-0.880
H18	0.569	-2.833	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		2.1688	1.5552	1.5567	2.6518	2.5948	1.0881	1.0879	2.7417	3.0950	2.1839	2.2422	2.8830	2.7937	3.5711	2.9896	3.5283	2.9380
C2	2.1688		1.5552	1.5567	2.6518	2.5948	2.7417	3.0950	1.0881	1.0879	2.1839	2.2422	2.8830	2.7937	2.9896	3.5711	2.9380	3.5283
C3	1.5552	1.5552		2.1883	1.5281	3.1352	2.2033	2.2712	2.2033	2.2712	1.0880	3.0756	2.1717	2.9813	2.1728	2.1728	3.8641	3.8641
C4	1.5567	1.5567	2.1883		3.5335	1.5320	2.2089	2.2691	2.2089	2.2691	2.7200	1.0874	3.6852	2.1815	4.1926	4.1926	2.1735	2.1735
C5	2.6518	2.6518	1.5281	3.5335		4.6473	2.7552	3.3193	2.7552	3.3193	2.1487	4.2139	1.0887	4.4934	1.0889	1.0889	5.3387	5.3387
C6	2.5948	2.5948	3.1352	1.5320	4.6473		3.4727	2.7483	3.4727	2.7483	3.1509	2.1504	5.0272	1.0887	5.1931	5.1931	1.0886	1.0886
H7	1.0881	2.7417	2.2033	2.2089	2.7552	3.4727		1.7641	2.9200	3.7968	3.0533	2.4453	2.5947	3.8346	3.7841	3.0302	4.3304	3.6895
H8	1.0879	3.0950	2.2712	2.2691	3.3193	2.7483	1.7641		3.7968	3.8710	2.4707	2.9581	3.7036	2.7536	4.2434	3.3462	3.8154	2.7828
H9	2.7417	1.0881	2.2033	2.2089	2.7552	3.4727	2.9200	3.7968		1.7641	3.0533	2.4453	2.5947	3.8346	3.0302	3.7841	3.6895	4.3304
H10	3.0950	1.0879	2.2712	2.2691	3.3193	2.7483	3.7968	3.8710	1.7641		2.4707	2.9581	3.7036	2.7536	3.3462	4.2434	2.7828	3.8154
H11	2.1839	2.1839	1.0880	2.7200	2.1487	3.1509	3.0533	2.4707	3.0533	2.4707		3.7583	3.0604	2.6232	2.4985	2.4985	3.8886	3.8886
H12	2.2422	2.2422	3.0756	1.0874	4.2139	2.1504	2.4453	2.9581	2.4453	2.9581	3.7583		4.1028	3.0662	4.9081	4.9081	2.4967	2.4967
H13	2.8830	2.8830	2.1717	3.6852	1.0887	5.0272	2.5947	3.7036	2.5947	3.7036	3.0604	4.1028		5.0929	1.7595	1.7595	5.6683	5.6683
H14	2.7937	2.7937	2.9813	2.1815	4.4934	1.0887	3.8346	2.7536	3.8346	2.7536	2.6232	3.0662	5.0929		4.9343	4.9343	1.7578	1.7578
H15	3.5711	2.9896	2.1728	4.1926	1.0889	5.1931	3.7841	4.2434	3.0302	3.3462	2.4985	4.9081	1.7595	4.9343		1.7592	5.7482	6.0115
H16	2.9896	3.5711	2.1728	4.1926	1.0889	5.1931	3.0302	3.3462	3.7841	4.2434	2.4985	4.9081	1.7595	4.9343	1.7592		6.0115	5.7482
H17	3.5283	2.9380	3.8641	2.1735	5.3387	1.0886	4.3304	3.8154	3.6895	2.7828	3.8886	2.4967	5.6683	1.7578	5.7482	6.0115		1.7601
H18	2.9380	3.5283	3.8641	2.1735	5.3387	1.0886	3.6895	2.7828	4.3304	3.8154	3.8886	2.4967	5.6683	1.7578	6.0115	5.7482	1.7601

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.418	C1	C3	C5	118.640
C1	C3	H11	110.170	C1	C4	C2	88.309
C1	C4	C6	114.297	C1	C4	H12	114.829
C2	C3	C5	118.640	C2	C3	H11	110.170
C2	C4	C6	114.297	C2	C4	H12	114.829
C3	C1	C4	89.368	C3	C1	H7	111.707
C3	C1	H8	117.383	C3	C2	C4	89.368
C3	C2	H9	111.707	C3	C2	H10	117.383
C3	C5	H13	111.058	C3	C5	H15	111.142
C3	C5	H16	111.142	C4	C1	H7	112.046
C4	C1	H8	117.081	C4	C2	H9	112.046
C4	C2	H10	117.081	C4	C6	H14	111.574
C4	C6	H17	110.940	C4	C6	H18	110.940
C5	C3	H11	109.282	C6	C4	H12	109.183
H7	C1	H8	108.334	H9	C2	H10	108.334
H13	C5	H15	107.792	H13	C5	H16	107.792
H14	C6	H17	107.668	H14	C6	H18	107.668
H15	C5	H16	107.755	H17	C6	H18	107.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	-0.471
3	C	0.055
4	C	0.093
5	C	-0.581
6	C	-0.596
7	H	0.166
8	H	0.167
9	H	0.166
10	H	0.167
11	H	0.172
12	H	0.177
13	H	0.154
14	H	0.159
15	H	0.159
16	H	0.159
17	H	0.162
18	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.002	-0.015	0.000	0.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.701	0.361	0.000
y	0.361	-41.229	0.000
z	0.000	0.000	-40.627

Traceless
	x	y	z
x	1.227	0.361	0.000
y	0.361	-1.065	0.000
z	0.000	0.000	-0.162

Polar
3z²-r²	-0.323
x²-y²	1.528
xy	0.361
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.903	-0.601	0.000
y	-0.601	10.424	0.000
z	0.000	0.000	9.329

<r²> (average value of r²) Å²

<r²>	161.783
(<r²>)^1/2	12.719

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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