CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-235.840993
Energy at 298.15K	-235.854431
Nuclear repulsion energy	248.787682

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2999	75.89
2	A	3102	2983	34.16
3	A	3101	2982	10.01
4	A	3098	2979	41.78
5	A	3092	2973	11.60
6	A	3065	2948	17.86
7	A	3056	2938	55.96
8	A	3051	2933	89.66
9	A	3048	2931	12.11
10	A	3033	2917	19.94
11	A	3030	2914	21.95
12	A	3013	2897	21.26
13	A	1504	1446	3.03
14	A	1498	1440	5.16
15	A	1492	1435	6.65
16	A	1480	1423	0.78
17	A	1476	1420	1.83
18	A	1469	1412	3.24
19	A	1404	1350	4.89
20	A	1387	1334	0.15
21	A	1338	1287	4.22
22	A	1302	1252	0.34
23	A	1281	1232	2.24
24	A	1274	1225	0.85
25	A	1260	1212	0.03
26	A	1253	1205	0.00
27	A	1242	1194	0.06
28	A	1190	1144	0.78
29	A	1184	1139	0.03
30	A	1134	1091	0.82
31	A	1086	1044	0.08
32	A	1029	989	0.02
33	A	1004	966	0.44
34	A	992	954	3.13
35	A	963	926	0.48
36	A	939	903	1.64
37	A	926	890	1.01
38	A	860	827	0.66
39	A	813	782	0.50
40	A	767	738	0.30
41	A	753	724	1.79
42	A	672	646	3.00
43	A	416	400	0.10
44	A	357	343	0.09
45	A	242	232	0.03
46	A	206	198	0.02
47	A	127	122	0.01
48	A	101	97	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36613.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 35207.5 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 B3PW91/cc-pVTZ

A	B	C
0.24298	0.07738	0.06851

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.412	0.265	-0.043
H2	2.754	0.106	0.983
H3	3.235	0.004	-0.711
H4	2.217	1.333	-0.162
C5	1.169	-0.565	-0.339
H6	1.404	-1.628	-0.221
H7	0.880	-0.434	-1.388
C8	-1.832	0.319	-0.506
H9	-2.863	0.615	-0.310
H10	-1.687	0.292	-1.587
C11	-0.722	1.113	0.216
H12	-1.092	1.624	1.106
H13	-0.157	1.834	-0.379
C14	-0.013	-0.224	0.557
H15	0.291	-0.327	1.602
C16	-1.323	-0.964	0.186
H17	-1.220	-1.858	-0.432
H18	-1.915	-1.222	1.066

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0928	1.0917	1.0924	1.5229	2.1518	2.1549	4.2695	5.2929	4.3804	3.2567	3.9297	3.0293	2.5449	2.7477	3.9385	4.2244	4.7075
H2	1.0928		1.7638	1.7619	2.1698	2.5060	3.0698	4.8263	5.7858	5.1344	3.6989	4.1360	3.6490	2.8187	2.5756	4.2898	4.6530	4.8549
H3	1.0917	1.7638		1.7616	2.1743	2.5011	2.4889	5.0809	6.1413	5.0079	4.2125	4.9646	3.8689	3.4935	3.7577	4.7451	4.8359	5.5838
H4	1.0924	1.7619	1.7616		2.1748	3.0712	2.5322	4.1884	5.1325	4.2845	2.9713	3.5559	2.4366	2.8133	3.0943	4.2346	4.6975	5.0111
C5	1.5229	2.1698	2.1743	2.1748		1.0954	1.0960	3.1333	4.2013	3.2331	2.5884	3.4626	2.7414	1.5212	2.1431	2.5782	2.7182	3.4522
H6	2.1518	2.5060	2.5011	3.0712	1.0954		1.7497	3.7874	4.8212	3.8871	3.4964	4.3085	3.8011	2.1403	2.5006	2.8360	2.6421	3.5825
H7	2.1549	3.0698	2.4889	2.5322	1.0960	1.7497		2.9498	4.0340	2.6758	2.7447	3.7874	2.6905	2.1497	3.0488	2.7590	2.7110	3.8016
C8	4.2695	4.8263	5.0809	4.1884	3.1333	3.7874	2.9498		1.0901	1.0906	1.5444	2.2021	2.2617	2.1759	3.0608	1.5443	2.2628	2.2026
H9	5.2929	5.7858	6.1413	5.1325	4.2013	4.8212	4.0340	1.0901		1.7653	2.2602	2.4815	2.9679	3.0949	3.8064	2.2606	2.9717	2.4828
H10	4.3804	5.1344	5.0079	4.2845	3.2331	3.8871	2.6758	1.0906	1.7653		2.2037	3.0625	2.4850	2.7685	3.8032	2.2032	2.4851	3.0625
C11	3.2567	3.6989	4.2125	2.9713	2.5884	3.4964	2.7447	1.5444	2.2602	2.2037		1.0909	1.0915	1.5520	2.2406	2.1631	3.0818	2.7569
H12	3.9297	4.1360	4.9646	3.5559	3.4626	4.3085	3.7874	2.2021	2.4815	3.0625	1.0909		1.7674	2.2096	2.4417	2.7562	3.8085	2.9626
H13	3.0293	3.6490	3.8689	2.4366	2.7414	3.8011	2.6905	2.2617	2.9679	2.4850	1.0915	1.7674		2.2656	2.9652	3.0834	3.8420	3.8098
C14	2.5449	2.8187	3.4935	2.8133	1.5212	2.1403	2.1497	2.1759	3.0949	2.7685	1.5520	2.2096	2.2656		1.0934	1.5497	2.2590	2.2076
H15	2.7477	2.5756	3.7577	3.0943	2.1431	2.5006	3.0488	3.0608	3.8064	3.8032	2.2406	2.4417	2.9652	1.0934		2.2399	2.9607	2.4409
C16	3.9385	4.2898	4.7451	4.2346	2.5782	2.8360	2.7590	1.5443	2.2606	2.2032	2.1631	2.7562	3.0834	1.5497	2.2399		1.0918	1.0910
H17	4.2244	4.6530	4.8359	4.6975	2.7182	2.6421	2.7110	2.2628	2.9717	2.4851	3.0818	3.8085	3.8420	2.2590	2.9607	1.0918		1.7694
H18	4.7075	4.8549	5.5838	5.0111	3.4522	3.5825	3.8016	2.2026	2.4828	3.0625	2.7569	2.9626	3.8098	2.2076	2.4409	1.0910	1.7694

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.459	C1	C5	H7	109.664
C1	C5	C14	113.437	H2	C1	H3	107.685
H2	C1	H4	107.474	H2	C1	C5	111.032
H3	C1	H4	107.523	H3	C1	C5	111.463
H4	C1	C5	111.464	C5	C14	C11	114.752
C5	C14	H15	109.000	C5	C14	C16	114.182
H6	C5	H7	105.969	H6	C5	C14	108.670
H7	C5	C14	109.367	C8	C11	H12	112.215
C8	C11	H13	117.149	C8	C11	C14	89.293
C8	C16	C14	89.380	C8	C16	H17	117.245
C8	C16	H18	112.260	H9	C8	H10	108.093
H9	C8	C11	117.122	H9	C8	C16	117.165
H10	C8	C11	112.359	H10	C8	C16	112.329
C11	C8	C16	88.907	C11	C14	H15	114.664
C11	C14	C16	88.437	H12	C11	H13	108.160
H12	C11	C14	112.278	H13	C11	C14	116.898
C14	C16	H17	116.489	C14	C16	H18	112.274
H15	C14	C16	114.776	H17	C16	H18	108.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.283
2	H	0.086
3	H	0.093
4	H	0.090
5	C	-0.167
6	H	0.084
7	H	0.084
8	C	-0.169
9	H	0.082
10	H	0.082
11	C	-0.164
12	H	0.081
13	H	0.082
14	C	-0.047
15	H	0.075
16	C	-0.167
17	H	0.077
18	H	0.081

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

	x	y	z	Total
	0.023	-0.045	0.042	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.499	-0.354	-0.573
y	-0.354	-40.459	-0.020
z	-0.573	-0.020	-39.326

Traceless
	x	y	z
x	-0.606	-0.354	-0.573
y	-0.354	-0.546	-0.020
z	-0.573	-0.020	1.153

Polar
3z²-r²	2.306
x²-y²	-0.040
xy	-0.354
xz	-0.573
yz	-0.020

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	193.454
(<r²>)^1/2	13.909

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)