CCCBDB calculation results Page

using model chemistry: wB97X-D/cc-pVTZ

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 wB97X-D/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.857087
Energy at 298.15K	-235.870533
HF Energy	-235.857087
Nuclear repulsion energy	255.728206

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3009	66.22
2	A'	3120	2983	30.21
3	A'	3113	2976	47.51
4	A'	3110	2974	10.55
5	A'	3092	2956	30.34
6	A'	3074	2939	8.99
7	A'	3037	2903	32.48
8	A'	3032	2898	31.86
9	A'	1523	1456	2.73
10	A'	1500	1434	2.36
11	A'	1495	1429	5.81
12	A'	1480	1415	0.64
13	A'	1424	1361	3.78
14	A'	1412	1350	12.61
15	A'	1331	1272	6.24
16	A'	1313	1255	4.37
17	A'	1246	1191	1.05
18	A'	1212	1159	0.41
19	A'	1022	977	0.38
20	A'	997	953	0.70
21	A'	962	920	0.36
22	A'	932	891	0.25
23	A'	883	844	0.16
24	A'	722	690	1.04
25	A'	613	586	1.13
26	A'	400	383	0.30
27	A'	357	341	0.01
28	A'	144	138	0.00
29	A"	3124	2987	12.93
30	A"	3108	2972	40.39
31	A"	3100	2964	17.32
32	A"	3070	2935	79.42
33	A"	1515	1448	8.37
34	A"	1490	1425	0.10
35	A"	1475	1410	5.75
36	A"	1278	1221	0.08
37	A"	1266	1210	0.50
38	A"	1231	1177	0.31
39	A"	1194	1141	2.26
40	A"	1095	1047	0.08
41	A"	996	952	0.01
42	A"	957	915	1.95
43	A"	891	852	0.01
44	A"	784	750	0.11
45	A"	397	380	0.02
46	A"	304	290	0.01
47	A"	250	239	0.01
48	A"	199	190	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36706.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35091.7 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 wB97X-D/cc-pVTZ

A	B	C
0.16695	0.10381	0.09488

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.402	0.000
C2	0.414	-1.736	0.000
C3	-0.107	-0.686	1.123
C4	-0.107	-0.686	-1.123
C5	1.122	1.309	0.000
C6	-1.282	1.377	0.000
H7	1.345	-2.296	0.000
H8	-0.381	-2.474	0.000
H9	0.890	-0.958	1.464
H10	0.890	-0.958	-1.464
H11	-0.954	-1.352	1.143
H12	-0.954	-1.352	-1.143
H13	2.049	0.736	0.000
H14	-2.238	0.854	0.000
H15	1.129	1.947	-0.881
H16	1.129	1.947	0.881
H17	-1.255	2.015	0.881
H18	-1.255	2.015	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2006	1.5636	1.5636	1.5272	1.5273	3.0637	2.8890	2.2330	2.2330	2.2581	2.2581	2.1813	2.1784	2.1661	2.1661	2.1674	2.1674
C2	2.2006		1.6238	1.6238	3.1264	3.5452	1.0859	1.0847	1.7246	1.7246	1.8238	1.8238	2.9635	3.7069	3.8542	3.8542	4.1995	4.1995
C3	1.5636	1.6238		2.2467	2.5982	2.6264	2.4418	2.1297	1.0881	2.7859	1.0781	2.5093	2.8159	2.8589	3.5324	2.9187	2.9449	3.5540
C4	1.5636	1.6238	2.2467		2.5982	2.6264	2.4418	2.1297	2.7859	1.0881	2.5093	1.0781	2.8159	2.8589	2.9187	3.5324	3.5540	2.9449
C5	1.5272	3.1264	2.5982	2.5982		2.4053	3.6123	4.0707	2.7087	2.7087	3.5631	3.5631	1.0899	3.3903	1.0879	1.0879	2.6316	2.6316
C6	1.5273	3.5452	2.6264	2.6264	2.4053		4.5158	3.9550	3.5092	3.5092	2.9761	2.9761	3.3924	1.0890	2.6303	2.6303	1.0882	1.0882
H7	3.0637	1.0859	2.4418	2.4418	3.6123	4.5158		1.7344	2.0346	2.0346	2.7355	2.7355	3.1129	4.7703	4.3394	4.3394	5.1112	5.1112
H8	2.8890	1.0847	2.1297	2.1297	4.0707	3.9550	1.7344		2.4609	2.4609	1.7013	1.7013	4.0258	3.8110	4.7545	4.7545	4.6577	4.6577
H9	2.2330	1.7246	1.0881	2.7859	2.7087	3.5092	2.0346	2.4609		2.9275	1.9132	3.2171	2.5209	3.9000	3.7412	2.9729	3.7126	4.3521
H10	2.2330	1.7246	2.7859	1.0881	2.7087	3.5092	2.0346	2.4609	2.9275		3.2171	1.9132	2.5209	3.9000	2.9729	3.7412	4.3521	3.7126
H11	2.2581	1.8238	1.0781	2.5093	3.5631	2.9761	2.7355	1.7013	1.9132	3.2171		2.2851	3.8318	2.7959	4.3954	3.9106	3.3904	3.9396
H12	2.2581	1.8238	2.5093	1.0781	3.5631	2.9761	2.7355	1.7013	3.2171	1.9132	2.2851		3.8318	2.7959	3.9106	4.3954	3.9396	3.3904
H13	2.1813	2.9635	2.8159	2.8159	1.0899	3.3924	3.1129	4.0258	2.5209	2.5209	3.8318	3.8318		4.2882	1.7577	1.7577	3.6510	3.6510
H14	2.1784	3.7069	2.8589	2.8589	3.3903	1.0890	4.7703	3.8110	3.9000	3.9000	2.7959	2.7959	4.2882		3.6481	3.6481	1.7578	1.7578
H15	2.1661	3.8542	3.5324	2.9187	1.0879	2.6303	4.3394	4.7545	3.7412	2.9729	4.3954	3.9106	1.7577	3.6481		1.7622	2.9656	2.3855
H16	2.1661	3.8542	2.9187	3.5324	1.0879	2.6303	4.3394	4.7545	2.9729	3.7412	3.9106	4.3954	1.7577	3.6481	1.7622		2.3855	2.9656
H17	2.1674	4.1995	2.9449	3.5540	2.6316	1.0882	5.1112	4.6577	3.7126	4.3521	3.3904	3.9396	3.6510	1.7578	2.9656	2.3855		1.7617
H18	2.1674	4.1995	3.5540	2.9449	2.6316	1.0882	5.1112	4.6577	4.3521	3.7126	3.9396	3.3904	3.6510	1.7578	2.3855	2.9656	1.7617

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	87.302	C1	C3	H9	113.514
C1	C3	H11	116.260	C1	C4	C2	87.302
C1	C4	H10	113.514	C1	C4	H12	116.260
C1	C5	H13	111.824	C1	C5	H15	110.727
C1	C5	H16	110.727	C1	C6	H14	111.641
C1	C6	H17	110.807	C1	C6	H18	110.807
C2	C3	H9	76.141	C2	C3	H11	82.239
C2	C4	H10	76.141	C2	C4	H12	82.239
C3	C1	C4	91.856	C3	C1	C5	114.404
C3	C1	C6	116.358	C3	C2	C4	87.546
C3	C2	H7	127.485	C3	C2	H8	101.828
C4	C1	C5	114.404	C4	C1	C6	116.358
C4	C2	H7	127.485	C4	C2	H8	101.828
C5	C1	C6	103.892	H7	C2	H8	106.076
H9	C3	H11	124.059	H10	C4	H12	124.059
H13	C5	H15	107.620	H13	C5	H16	107.620
H14	C6	H17	107.675	H14	C6	H18	107.675
H15	C5	H16	108.168	H17	C6	H18	108.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.092
2	C	-0.187
3	C	-0.187
4	C	-0.187
5	C	-0.332
6	C	-0.299
7	H	0.089
8	H	0.087
9	H	0.087
10	H	0.087
11	H	0.090
12	H	0.090
13	H	0.100
14	H	0.090
15	H	0.096
16	H	0.096
17	H	0.095
18	H	0.095

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

	x	y	z	Total
	-0.013	0.028	0.000	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.752	0.339	0.000
y	0.339	-40.565	0.000
z	0.000	0.000	-40.367

Traceless
	x	y	z
x	0.713	0.339	0.000
y	0.339	-0.505	0.000
z	0.000	0.000	-0.208

Polar
3z²-r²	-0.416
x²-y²	0.813
xy	0.339
xz	0.000
yz	0.000

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

	x	y	z
x	9.998	-0.152	0.000
y	-0.152	10.918	0.000
z	0.000	0.000	9.887

<r²> (average value of r²) Å²

<r²>	167.307
(<r²>)^1/2	12.935

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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