CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.775137
Energy at 298.15K	-235.788356
HF Energy	-235.775137
Nuclear repulsion energy	247.715791

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	3002	132.32
2	A₁	3028	2986	10.36
3	A₁	2987	2945	37.97
4	A₁	2976	2935	0.70
5	A₁	2964	2922	13.38
6	A₁	1475	1455	9.90
7	A₁	1465	1445	3.86
8	A₁	1382	1362	5.72
9	A₁	1357	1338	1.15
10	A₁	1173	1156	0.06
11	A₁	1117	1101	0.02
12	A₁	935	922	0.42
13	A₁	876	864	0.18
14	A₁	554	546	1.50
15	A₁	422	416	0.02
16	A₁	88	87	0.00
17	A₂	3030	2988	0.00
18	A₂	1466	1446	0.00
19	A₂	1237	1219	0.00
20	A₂	1202	1185	0.00
21	A₂	1096	1081	0.00
22	A₂	970	956	0.00
23	A₂	872	860	0.00
24	A₂	346	341	0.00
25	A₂	221	218	0.00
26	B₁	3036	2993	30.57
27	B₁	3030	2988	85.20
28	B₁	2976	2935	68.37
29	B₁	1468	1448	4.60
30	B₁	1446	1425	1.26
31	B₁	1273	1255	0.05
32	B₁	1135	1119	2.05
33	B₁	878	865	0.06
34	B₁	790	779	2.11
35	B₁	279	275	0.06
36	B₁	211	208	0.04
37	B₂	3031	2989	40.00
38	B₂	2980	2938	1.11
39	B₂	2964	2922	62.77
40	B₂	1467	1446	3.36
41	B₂	1380	1361	0.53
42	B₂	1334	1315	15.43
43	B₂	1237	1220	1.39
44	B₂	1225	1208	0.30
45	B₂	1048	1033	1.37
46	B₂	941	928	2.40
47	B₂	750	739	0.08
48	B₂	381	376	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35771.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35270.6 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 B97D3/cc-pVTZ

A	B	C
0.26198	0.07355	0.06727

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.079	0.000	-0.152
C2	1.079	0.000	-0.152
C3	0.000	1.088	-0.408
C4	0.000	-1.088	-0.408
C5	0.000	2.342	0.449
C6	0.000	-2.342	0.449
H7	-1.391	0.000	0.899
H8	-1.973	0.000	-0.783
H9	1.391	0.000	0.899
H10	1.973	0.000	-0.783
H11	0.000	1.361	-1.470
H12	0.000	-1.361	-1.470
H13	0.000	2.082	1.514
H14	0.000	-2.082	1.514
H15	0.886	2.958	0.255
H16	-0.886	2.958	0.255
H17	-0.886	-2.958	0.255
H18	0.886	-2.958	0.255

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1585	1.5534	1.5534	2.6475	2.6475	1.0970	1.0942	2.6851	3.1171	2.1802	2.1802	2.8768	2.8768	3.5744	2.9919	2.9919	3.5744
C2	2.1585		1.5534	1.5534	2.6475	2.6475	2.6851	3.1171	1.0970	1.0942	2.1802	2.1802	2.8768	2.8768	2.9919	3.5744	3.5744	2.9919
C3	1.5534	1.5534		2.1753	1.5188	3.5347	2.1972	2.2842	2.1972	2.2842	1.0967	2.6688	2.1642	3.7068	2.1729	2.1729	4.1940	4.1940
C4	1.5534	1.5534	2.1753		3.5347	1.5188	2.1972	2.2842	2.1972	2.2842	2.6688	1.0967	3.7068	2.1642	4.1940	4.1940	2.1729	2.1729
C5	2.6475	2.6475	1.5188	3.5347		4.6831	2.7607	3.3008	2.7607	3.3008	2.1553	4.1702	1.0966	4.5498	1.0965	1.0965	5.3764	5.3764
C6	2.6475	2.6475	3.5347	1.5188	4.6831		2.7607	3.3008	2.7607	3.3008	4.1702	2.1553	4.5498	1.0966	5.3764	5.3764	1.0965	1.0965
H7	1.0970	2.6851	2.1972	2.1972	2.7607	2.7607		1.7804	2.7825	3.7618	3.0663	3.0663	2.5782	2.5782	3.7881	3.0691	3.0691	3.7881
H8	1.0942	3.1171	2.2842	2.2842	3.3008	3.3008	1.7804		3.7618	3.9466	2.4935	2.4935	3.6751	3.6751	4.2428	3.3179	3.3179	4.2428
H9	2.6851	1.0970	2.1972	2.1972	2.7607	2.7607	2.7825	3.7618		1.7804	3.0663	3.0663	2.5782	2.5782	3.0691	3.7881	3.7881	3.0691
H10	3.1171	1.0942	2.2842	2.2842	3.3008	3.3008	3.7618	3.9466	1.7804		2.4935	2.4935	3.6751	3.6751	3.3179	4.2428	4.2428	3.3179
H11	2.1802	2.1802	1.0967	2.6688	2.1553	4.1702	3.0663	2.4935	3.0663	2.4935		2.7215	3.0704	4.5561	2.5121	2.5121	4.7339	4.7339
H12	2.1802	2.1802	2.6688	1.0967	4.1702	2.1553	3.0663	2.4935	3.0663	2.4935	2.7215		4.5561	3.0704	4.7339	4.7339	2.5121	2.5121
H13	2.8768	2.8768	2.1642	3.7068	1.0966	4.5498	2.5782	3.6751	2.5782	3.6751	3.0704	4.5561		4.1634	1.7718	1.7718	5.2696	5.2696
H14	2.8768	2.8768	3.7068	2.1642	4.5498	1.0966	2.5782	3.6751	2.5782	3.6751	4.5561	3.0704	4.1634		5.2696	5.2696	1.7718	1.7718
H15	3.5744	2.9919	2.1729	4.1940	1.0965	5.3764	3.7881	4.2428	3.0691	3.3179	2.5121	4.7339	1.7718	5.2696		1.7718	6.1753	5.9156
H16	2.9919	3.5744	2.1729	4.1940	1.0965	5.3764	3.0691	3.3179	3.7881	4.2428	2.5121	4.7339	1.7718	5.2696	1.7718		5.9156	6.1753
H17	2.9919	3.5744	4.1940	2.1729	5.3764	1.0965	3.0691	3.3179	3.7881	4.2428	4.7339	2.5121	5.2696	1.7718	6.1753	5.9156		1.7718
H18	3.5744	2.9919	4.1940	2.1729	5.3764	1.0965	3.7881	4.2428	3.0691	3.3179	4.7339	2.5121	5.2696	1.7718	5.9156	6.1753	1.7718

picture of cis-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.442	C1	C3	C5	116.260
C1	C3	H11	112.090	C1	C4	C2	89.442
C1	C4	C5	48.305	C1	C4	H12	112.090
C2	C3	C5	116.260	C2	C3	H11	112.090
C2	C4	C6	116.260	C2	C4	H12	112.090
C3	C1	C4	90.558	C3	C1	H7	113.745
C3	C1	H8	114.849	C3	C2	C4	90.558
C3	C2	H9	113.745	C3	C2	H10	114.849
C3	C5	H13	110.811	C3	C5	H15	111.608
C3	C5	H16	111.608	C4	C1	H7	113.745
C4	C1	H8	114.849	C4	C2	H9	113.745
C4	C2	H10	114.849	C4	C6	H14	110.811
C4	C6	H17	111.608	C4	C6	H18	111.608
C5	C3	H11	109.531	C6	C4	H12	109.531
H7	C1	H8	108.421	H9	C2	H10	108.421
H13	C5	H15	107.478	H13	C5	H16	107.478
H14	C6	H17	107.478	H14	C6	H18	107.478
H15	C5	H16	107.653	H17	C6	H18	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.135
3	C	0.008
4	C	0.008
5	C	-0.263
6	C	-0.263
7	H	0.045
8	H	0.062
9	H	0.045
10	H	0.062
11	H	0.054
12	H	0.054
13	H	0.074
14	H	0.074
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078

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

	x	y	z	Total
	0.000	0.000	-0.175	0.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.692	0.000	0.000
y	0.000	-41.143	0.000
z	0.000	0.000	-39.728

Traceless
	x	y	z
x	-0.257	0.000	0.000
y	0.000	-0.933	0.000
z	0.000	0.000	1.189

Polar
3z²-r²	2.379
x²-y²	0.451
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.358	0.000	0.000
y	0.000	12.391	0.000
z	0.000	0.000	9.672

<r²> (average value of r²) Å²

<r²>	198.149
(<r²>)^1/2	14.077

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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