CCCBDB calculation results Page

using model chemistry: HF/Def2TZVPP

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 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at HF/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.255569
Energy at 298.15K	-234.269423
HF Energy	-234.255569
Nuclear repulsion energy	255.918917

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2938	113.10
2	A'	3212	2912	36.51
3	A'	3211	2910	81.27
4	A'	3204	2904	11.89
5	A'	3195	2896	16.60
6	A'	3177	2880	21.47
7	A'	3150	2855	40.09
8	A'	3142	2848	33.11
9	A'	1638	1484	1.44
10	A'	1620	1468	2.42
11	A'	1610	1459	4.59
12	A'	1600	1451	0.09
13	A'	1542	1398	1.60
14	A'	1529	1386	7.90
15	A'	1439	1305	5.17
16	A'	1412	1280	1.42
17	A'	1336	1211	2.73
18	A'	1309	1187	0.67
19	A'	1081	980	0.27
20	A'	1056	957	0.36
21	A'	1019	924	0.21
22	A'	982	890	0.23
23	A'	934	847	0.20
24	A'	758	687	0.73
25	A'	648	588	0.77
26	A'	421	382	0.28
27	A'	372	337	0.01
28	A'	148	135	0.00
29	A"	3217	2916	20.54
30	A"	3204	2904	77.73
31	A"	3194	2895	8.92
32	A"	3173	2876	97.87
33	A"	1625	1473	5.51
34	A"	1603	1453	1.03
35	A"	1600	1451	3.44
36	A"	1400	1269	0.04
37	A"	1372	1244	0.39
38	A"	1332	1207	0.11
39	A"	1295	1174	1.51
40	A"	1177	1067	0.04
41	A"	1068	968	0.00
42	A"	999	906	1.83
43	A"	948	859	0.03
44	A"	847	767	0.02
45	A"	416	377	0.02
46	A"	323	293	0.01
47	A"	292	264	0.00
48	A"	243	221	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38657.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35038.7 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/Def2TZVPP

A	B	C
0.16712	0.10365	0.09471

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.401	0.000
C2	0.413	-1.734	0.000
C3	-0.107	-0.686	1.123
C4	-0.107	-0.686	-1.123
C5	1.124	1.307	0.000
C6	-1.283	1.377	0.000
H7	1.340	-2.293	0.000
H8	-0.379	-2.470	0.000
H9	0.887	-0.959	1.462
H10	0.887	-0.959	-1.462
H11	-0.952	-1.348	1.144
H12	-0.952	-1.348	-1.144
H13	2.049	0.735	0.000
H14	-2.237	0.857	0.000
H15	1.132	1.943	-0.879
H16	1.132	1.943	0.879
H17	-1.256	2.014	0.879
H18	-1.256	2.014	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1974	1.5630	1.5630	1.5281	1.5284	3.0577	2.8843	2.2303	2.2303	2.2545	2.2545	2.1812	2.1785	2.1649	2.1649	2.1666	2.1666
C2	2.1974		1.6216	1.6216	3.1231	3.5432	1.0829	1.0814	1.7211	1.7211	1.8215	1.8215	2.9619	3.7060	3.8490	3.8490	4.1957	4.1957
C3	1.5630	1.6216		2.2463	2.5976	2.6270	2.4365	2.1260	1.0846	2.7828	1.0739	2.5083	2.8154	2.8601	3.5295	2.9170	2.9445	3.5521
C4	1.5630	1.6216	2.2463		2.5976	2.6270	2.4365	2.1260	2.7828	1.0846	2.5083	1.0739	2.8154	2.8601	2.9170	3.5295	3.5521	2.9445
C5	1.5281	3.1231	2.5976	2.5976		2.4079	3.6060	4.0654	2.7070	2.7070	3.5590	3.5590	1.0874	3.3909	1.0852	1.0852	2.6333	2.6333
C6	1.5284	3.5432	2.6270	2.6270	2.4079		4.5109	3.9521	3.5075	3.5075	2.9742	2.9742	3.3930	1.0866	2.6318	2.6318	1.0856	1.0856
H7	3.0577	1.0829	2.4365	2.4365	3.6060	4.5109		1.7290	2.0300	2.0300	2.7300	2.7300	3.1093	4.7663	4.3313	4.3313	5.1048	5.1048
H8	2.8843	1.0814	2.1260	2.1260	4.0654	3.9521	1.7290		2.4544	2.4544	1.7012	1.7012	4.0212	3.8108	4.7476	4.7476	4.6529	4.6529
H9	2.2303	1.7211	1.0846	2.7828	2.7070	3.5075	2.0300	2.4544		2.9237	1.9060	3.2125	2.5213	3.8979	3.7369	2.9708	3.7108	4.3483
H10	2.2303	1.7211	2.7828	1.0846	2.7070	3.5075	2.0300	2.4544	2.9237		3.2125	1.9060	2.5213	3.8979	2.9708	3.7369	4.3483	3.7108
H11	2.2545	1.8215	1.0739	2.5083	3.5590	2.9742	2.7300	1.7012	1.9060	3.2125		2.2874	3.8277	2.7972	4.3898	3.9051	3.3866	3.9356
H12	2.2545	1.8215	2.5083	1.0739	3.5590	2.9742	2.7300	1.7012	3.2125	1.9060	2.2874		3.8277	2.7972	3.9051	4.3898	3.9356	3.3866
H13	2.1812	2.9619	2.8154	2.8154	1.0874	3.3930	3.1093	4.0212	2.5213	2.5213	3.8277	3.8277		4.2875	1.7530	1.7530	3.6507	3.6507
H14	2.1785	3.7060	2.8601	2.8601	3.3909	1.0866	4.7663	3.8108	3.8979	3.8979	2.7972	2.7972	4.2875		3.6475	3.6475	1.7532	1.7532
H15	2.1649	3.8490	3.5295	2.9170	1.0852	2.6318	4.3313	4.7476	3.7369	2.9708	4.3898	3.9051	1.7530	3.6475		1.7576	2.9657	2.3889
H16	2.1649	3.8490	2.9170	3.5295	1.0852	2.6318	4.3313	4.7476	2.9708	3.7369	3.9051	4.3898	1.7530	3.6475	1.7576		2.3889	2.9657
H17	2.1666	4.1957	2.9445	3.5521	2.6333	1.0856	5.1048	4.6529	3.7108	4.3483	3.3866	3.9356	3.6507	1.7532	2.9657	2.3889		1.7573
H18	2.1666	4.1957	3.5521	2.9445	2.6333	1.0856	5.1048	4.6529	4.3483	3.7108	3.9356	3.3866	3.6507	1.7532	2.3889	2.9657	1.7573

picture of 1,1-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	87.237	C1	C3	H9	113.550
C1	C3	H11	116.278	C1	C4	C2	87.237
C1	C4	H10	113.550	C1	C4	H12	116.278
C1	C5	H13	111.910	C1	C5	H15	110.728
C1	C5	H16	110.728	C1	C6	H14	111.720
C1	C6	H17	110.816	C1	C6	H18	110.816
C2	C3	H9	76.122	C2	C3	H11	82.329
C2	C4	H10	76.122	C2	C4	H12	82.329
C3	C1	C4	91.875	C3	C1	C5	114.347
C3	C1	C6	116.366	C3	C2	C4	87.674
C3	C2	H7	127.423	C3	C2	H8	101.858
C4	C1	C5	114.347	C4	C1	C6	116.366
C4	C2	H7	127.423	C4	C2	H8	101.858
C5	C1	C6	103.957	H7	C2	H8	106.044
H9	C3	H11	124.014	H10	C4	H12	124.014
H13	C5	H15	107.581	H13	C5	H16	107.581
H14	C6	H17	107.632	H14	C6	H18	107.632
H15	C5	H16	108.153	H17	C6	H18	108.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.345
2	C	-0.073
3	C	-0.198
4	C	-0.198
5	C	-0.250
6	C	-0.239
7	H	0.045
8	H	0.046
9	H	0.041
10	H	0.041
11	H	0.047
12	H	0.047
13	H	0.062
14	H	0.050
15	H	0.058
16	H	0.058
17	H	0.059
18	H	0.059

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

	x	y	z	Total
	-0.009	0.019	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.197	0.343	0.000
y	0.343	-41.071	0.000
z	0.000	0.000	-40.743

Traceless
	x	y	z
x	0.710	0.343	0.000
y	0.343	-0.601	0.000
z	0.000	0.000	-0.109

Polar
3z²-r²	-0.218
x²-y²	0.874
xy	0.343
xz	0.000
yz	0.000

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

	x	y	z
x	9.559	-0.149	0.000
y	-0.149	10.510	0.000
z	0.000	0.000	9.552

<r²> (average value of r²) Å²

<r²>	167.652
(<r²>)^1/2	12.948

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All results from a given calculation for C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₄H₆(CH₃)₂ (1,1-dimethylcyclobutane)