CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-235.883407
Energy at 298.15K	-235.896822
HF Energy	-235.883407
Nuclear repulsion energy	247.813776

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3004	96.07
2	A	3107	2990	48.26
3	A	3104	2987	55.80
4	A	3101	2985	7.18
5	A	3093	2977	18.04
6	A	3066	2951	26.97
7	A	3056	2941	76.82
8	A	3049	2935	40.32
9	A	3047	2933	78.57
10	A	3033	2920	44.27
11	A	3031	2918	14.08
12	A	3014	2901	30.04
13	A	1527	1469	2.94
14	A	1522	1465	3.62
15	A	1519	1462	6.27
16	A	1502	1446	0.73
17	A	1499	1443	1.60
18	A	1489	1433	1.12
19	A	1422	1369	3.70
20	A	1391	1338	0.30
21	A	1341	1291	6.87
22	A	1307	1258	1.09
23	A	1287	1239	1.92
24	A	1281	1233	0.69
25	A	1262	1215	0.07
26	A	1258	1211	0.01
27	A	1246	1199	0.08
28	A	1189	1144	0.91
29	A	1187	1143	0.05
30	A	1134	1092	0.75
31	A	1076	1036	0.10
32	A	1023	984	0.05
33	A	999	962	0.24
34	A	991	954	3.05
35	A	956	920	0.44
36	A	934	899	1.70
37	A	921	886	0.82
38	A	862	830	0.55
39	A	812	782	0.27
40	A	765	737	0.25
41	A	751	723	1.38
42	A	661	636	3.15
43	A	410	395	0.08
44	A	352	339	0.13
45	A	241	232	0.06
46	A	205	197	0.01
47	A	137	131	0.02
48	A	112	108	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36695.3 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 35319.2 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 TPSSh/6-31+G**

A	B	C
0.23883	0.07701	0.06842

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.424	0.268	-0.043
H2	2.764	0.112	0.987
H3	3.250	0.001	-0.712
H4	2.225	1.338	-0.170
C5	1.175	-0.572	-0.341
H6	1.413	-1.638	-0.219
H7	0.884	-0.438	-1.393
C8	-1.835	0.323	-0.516
H9	-2.870	0.623	-0.326
H10	-1.679	0.295	-1.599
C11	-0.724	1.119	0.222
H12	-1.101	1.628	1.116
H13	-0.153	1.843	-0.370
C14	-0.015	-0.228	0.562
H15	0.291	-0.333	1.611
C16	-1.335	-0.967	0.188
H17	-1.232	-1.866	-0.430
H18	-1.934	-1.220	1.069

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0963	1.0954	1.0959	1.5346	2.1642	2.1659	4.2860	5.3141	4.3887	3.2724	3.9520	3.0380	2.5614	2.7659	3.9633	4.2511	4.7376
H2	1.0963		1.7711	1.7699	2.1810	2.5183	3.0823	4.8430	5.8077	5.1442	3.7101	4.1529	3.6531	2.8312	2.5890	4.3127	4.6786	4.8835
H3	1.0954	1.7711		1.7694	2.1848	2.5107	2.5009	5.0992	6.1640	5.0171	4.2328	4.9914	3.8843	3.5119	3.7770	4.7715	4.8637	5.6158
H4	1.0959	1.7699	1.7694		2.1861	3.0846	2.5389	4.1993	5.1475	4.2864	2.9832	3.5773	2.4392	2.8291	3.1154	4.2559	4.7206	5.0374
C5	1.5346	2.1810	2.1848	2.1861		1.0988	1.0994	3.1451	4.2180	3.2372	2.6042	3.4837	2.7556	1.5322	2.1558	2.5948	2.7342	3.4744
H6	2.1642	2.5183	2.5107	3.0846	1.0988		1.7595	3.8057	4.8446	3.8987	3.5158	4.3315	3.8192	2.1529	2.5121	2.8573	2.6633	3.6104
H7	2.1659	3.0823	2.5009	2.5389	1.0994	1.7595		2.9565	4.0445	2.6738	2.7599	3.8072	2.7056	2.1613	3.0632	2.7751	2.7281	3.8225
C8	4.2860	4.8430	5.0992	4.1993	3.1451	3.8057	2.9565		1.0944	1.0945	1.5532	2.2141	2.2715	2.1863	3.0778	1.5531	2.2725	2.2147
H9	5.3141	5.8077	6.1640	5.1475	4.2180	4.8446	4.0445	1.0944		1.7738	2.2699	2.4937	2.9787	3.1095	3.8286	2.2702	2.9821	2.4947
H10	4.3887	5.1442	5.0171	4.2864	3.2372	3.8987	2.6738	1.0945	1.7738		2.2153	3.0788	2.4969	2.7773	3.8180	2.2149	2.4969	3.0788
C11	3.2724	3.7101	4.2328	2.9832	2.6042	3.5158	2.7599	1.5532	2.2699	2.2153		1.0948	1.0959	1.5600	2.2510	2.1740	3.0975	2.7664
H12	3.9520	4.1529	4.9914	3.5773	3.4837	4.3315	3.8072	2.2141	2.4937	3.0788	1.0948		1.7755	2.2203	2.4547	2.7655	3.8228	2.9677
H13	3.0380	3.6531	3.8843	2.4392	2.7556	3.8192	2.7056	2.2715	2.9787	2.4969	1.0959	1.7755		2.2751	2.9759	3.0990	3.8630	3.8243
C14	2.5614	2.8312	3.5119	2.8291	1.5322	2.1529	2.1613	2.1863	3.1095	2.7773	1.5600	2.2203	2.2751		1.0975	1.5582	2.2694	2.2192
H15	2.7659	2.5890	3.7770	3.1154	2.1558	2.5121	3.0632	3.0778	3.8286	3.8180	2.2510	2.4547	2.9759	1.0975		2.2509	2.9725	2.4553
C16	3.9633	4.3127	4.7715	4.2559	2.5948	2.8573	2.7751	1.5531	2.2702	2.2149	2.1740	2.7655	3.0990	1.5582	2.2509		1.0961	1.0950
H17	4.2511	4.6786	4.8637	4.7206	2.7342	2.6633	2.7281	2.2725	2.9821	2.4969	3.0975	3.8228	3.8630	2.2694	2.9725	1.0961		1.7772
H18	4.7376	4.8835	5.6158	5.0374	3.4744	3.6104	3.8225	2.2147	2.4947	3.0788	2.7664	2.9677	3.8243	2.2192	2.4553	1.0950	1.7772

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.429	C1	C5	H7	109.524
C1	C5	C14	113.276	H2	C1	H3	107.823
H2	C1	H4	107.681	H2	C1	C5	110.897
H3	C1	H4	107.699	H3	C1	C5	111.247
H4	C1	C5	111.327	C5	C14	C11	114.738
C5	C14	H15	109.011	C5	C14	C16	114.197
H6	C5	H7	106.343	H6	C5	C14	108.707
H7	C5	C14	109.325	C8	C11	H12	112.320
C8	C11	H13	117.015	C8	C11	C14	89.220
C8	C16	C14	89.290	C8	C16	H17	117.096
C8	C16	H18	112.359	H9	C8	H10	108.262
H9	C8	C11	116.978	H9	C8	C16	117.017
H10	C8	C11	112.434	H10	C8	C16	112.408
C11	C8	C16	88.835	C11	C14	H15	114.662
C11	C14	C16	88.404	H12	C11	H13	108.285
H12	C11	C14	112.326	H13	C11	C14	116.798
C14	C16	H17	116.433	C14	C16	H18	112.357
H15	C14	C16	114.793	H17	C16	H18	108.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	H	0.150
3	H	0.153
4	H	0.148
5	C	-0.308
6	H	0.148
7	H	0.142
8	C	-0.290
9	H	0.146
10	H	0.152
11	C	-0.436
12	H	0.149
13	H	0.141
14	C	0.232
15	H	0.135
16	C	-0.385
17	H	0.142
18	H	0.149

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

	x	y	z	Total
	0.006	-0.041	0.047	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.485	0.073	0.106
y	0.073	10.017	0.047
z	0.106	0.047	9.253

<r²> (average value of r²) Å²

<r²>	194.497
(<r²>)^1/2	13.946

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: TPSSh/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (Ethylcyclobutane)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)