CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.928302
Energy at 298.15K	-235.941724
Nuclear repulsion energy	247.906636

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3002	85.87
2	A	3087	2984	12.08
3	A	3085	2982	34.21
4	A	3081	2978	55.62
5	A	3077	2975	7.27
6	A	3057	2954	20.68
7	A	3046	2944	42.81
8	A	3042	2940	92.51
9	A	3036	2934	31.39
10	A	3023	2922	28.13
11	A	3020	2919	7.65
12	A	3001	2901	20.29
13	A	1512	1462	2.72
14	A	1507	1457	4.28
15	A	1501	1451	6.09
16	A	1490	1440	0.58
17	A	1487	1437	1.23
18	A	1480	1430	2.49
19	A	1414	1367	3.79
20	A	1390	1343	0.26
21	A	1346	1301	5.08
22	A	1308	1265	0.49
23	A	1284	1241	1.77
24	A	1278	1235	0.49
25	A	1269	1227	0.04
26	A	1256	1214	0.00
27	A	1245	1203	0.06
28	A	1195	1155	0.81
29	A	1188	1148	0.01
30	A	1137	1099	0.72
31	A	1075	1039	0.08
32	A	1024	990	0.15
33	A	1000	967	0.22
34	A	990	957	2.59
35	A	950	918	0.27
36	A	928	897	1.33
37	A	918	887	0.95
38	A	855	827	0.47
39	A	811	784	0.59
40	A	768	743	0.09
41	A	753	728	1.41
42	A	683	660	2.36
43	A	417	403	0.08
44	A	361	349	0.08
45	A	244	235	0.03
46	A	209	202	0.02
47	A	125	121	0.01
48	A	88	85	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36570.7 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 35349.2 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 B3LYP/cc-pVTZ

A	B	C
0.24319	0.07648	0.06752

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.427	0.269	-0.038
H2	2.760	0.118	0.990
H3	3.254	0.002	-0.698
H4	2.233	1.335	-0.168
C5	1.183	-0.566	-0.339
H6	1.419	-1.628	-0.213
H7	0.902	-0.442	-1.390
C8	-1.861	0.319	-0.485
H9	-2.882	0.609	-0.242
H10	-1.763	0.302	-1.570
C11	-0.725	1.118	0.203
H12	-1.068	1.649	1.091
H13	-0.170	1.821	-0.419
C14	-0.010	-0.223	0.548
H15	0.287	-0.318	1.595
C16	-1.323	-0.973	0.182
H17	-1.214	-1.850	-0.457
H18	-1.899	-1.260	1.061

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0920	1.0910	1.0915	1.5283	2.1547	2.1581	4.3113	5.3238	4.4611	3.2729	3.9235	3.0494	2.5543	2.7546	3.9559	4.2332	4.7179
H2	1.0920		1.7628	1.7613	2.1736	2.5088	3.0714	4.8554	5.7965	5.2011	3.7102	4.1243	3.6709	2.8262	2.5827	4.3030	4.6652	4.8595
H3	1.0910	1.7628		1.7607	2.1775	2.5016	2.4914	5.1290	6.1828	5.1009	4.2293	4.9590	3.8874	3.5009	3.7626	4.7611	4.8423	5.5891
H4	1.0915	1.7613	1.7607		2.1790	3.0729	2.5343	4.2301	5.1671	4.3590	2.9889	3.5471	2.4647	2.8235	3.1027	4.2536	4.7022	5.0318
C5	1.5283	2.1736	2.1775	2.1790		1.0945	1.0951	3.1732	4.2325	3.3086	2.6019	3.4666	2.7454	1.5256	2.1451	2.5909	2.7213	3.4551
H6	2.1547	2.5088	2.5016	3.0729	1.0945		1.7490	3.8237	4.8478	3.9610	3.5082	4.3148	3.8028	2.1433	2.5020	2.8459	2.6533	3.5729
H7	2.1581	3.0714	2.4914	2.5343	1.0951	1.7490		3.0054	4.0918	2.7728	2.7605	3.7960	2.6861	2.1534	3.0499	2.7751	2.7073	3.8109
C8	4.3113	4.8554	5.1290	4.2301	3.1732	3.8237	3.0054		1.0890	1.0894	1.5505	2.2095	2.2626	2.1880	3.0575	1.5504	2.2638	2.2101
H9	5.3238	5.7965	6.1828	5.1671	4.2325	4.8478	4.0918	1.0890		1.7635	2.2612	2.4800	2.9758	3.0929	3.7791	2.2615	2.9794	2.4813
H10	4.4611	5.2011	5.1009	4.3590	3.3086	3.9610	2.7728	1.0894	1.7635		2.2113	3.0626	2.4840	2.7992	3.8217	2.2108	2.4841	3.0626
C11	3.2729	3.7102	4.2293	2.9889	2.6019	3.5082	2.7605	1.5505	2.2612	2.2113		1.0897	1.0903	1.5582	2.2414	2.1752	3.0801	2.7873
H12	3.9235	4.1243	4.9590	3.5471	3.4666	4.3148	3.7960	2.2095	2.4800	3.0626	1.0897		1.7655	2.2173	2.4412	2.7866	3.8289	3.0248
H13	3.0494	3.6709	3.8874	2.4647	2.7454	3.8028	2.6861	2.2626	2.9758	2.4840	1.0903	1.7655		2.2669	2.9734	3.0816	3.8169	3.8303
C14	2.5543	2.8262	3.5009	2.8235	1.5256	2.1433	2.1534	2.1880	3.0929	2.7992	1.5582	2.2173	2.2669		1.0921	1.5556	2.2602	2.2151
H15	2.7546	2.5827	3.7626	3.1027	2.1451	2.5020	3.0499	3.0575	3.7791	3.8217	2.2414	2.4412	2.9734	1.0921		2.2402	2.9685	2.4399
C16	3.9559	4.3030	4.7611	4.2536	2.5909	2.8459	2.7751	1.5504	2.2615	2.2108	2.1752	2.7866	3.0816	1.5556	2.2402		1.0907	1.0898
H17	4.2332	4.6652	4.8423	4.7022	2.7213	2.6533	2.7073	2.2638	2.9794	2.4841	3.0801	3.8289	3.8169	2.2602	2.9685	1.0907		1.7674
H18	4.7179	4.8595	5.5891	5.0318	3.4551	3.5729	3.8109	2.2101	2.4813	3.0626	2.7873	3.0248	3.8303	2.2151	2.4399	1.0898	1.7674

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.366	C1	C5	H7	109.588
C1	C5	C14	113.521	H2	C1	H3	107.707
H2	C1	H4	107.533	H2	C1	C5	111.003
H3	C1	H4	107.559	H3	C1	C5	111.380
H4	C1	C5	111.468	C5	C14	C11	115.068
C5	C14	H15	108.927	C5	C14	C16	114.459
H6	C5	H7	106.028	H6	C5	C14	108.657
H7	C5	C14	109.404	C8	C11	H12	112.446
C8	C11	H13	116.835	C8	C11	C14	89.469
C8	C16	C14	89.569	C8	C16	H17	116.925
C8	C16	H18	112.493	H9	C8	H10	108.099
H9	C8	C11	116.800	H9	C8	C16	116.843
H10	C8	C11	112.612	H10	C8	C16	112.580
C11	C8	C16	89.087	C11	C14	H15	114.342
C11	C14	C16	88.621	H12	C11	H13	108.158
H12	C11	C14	112.522	H13	C11	C14	116.609
C14	C16	H17	116.213	C14	C16	H18	112.523
H15	C14	C16	114.434	H17	C16	H18	108.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.305	-0.264
2	H	0.090	0.059
3	H	0.098	0.066
4	H	0.093	0.054
5	C	-0.163	0.072
6	H	0.086	-0.022
7	H	0.080	0.022
8	C	-0.178	0.087
9	H	0.089	-0.004
10	H	0.084	-0.003
11	C	-0.183	-0.249
12	H	0.086	0.066
13	H	0.083	0.057
14	C	-0.015	0.223
15	H	0.079	-0.037
16	C	-0.189	-0.213
17	H	0.080	0.024
18	H	0.086	0.063

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

	x	y	z	Total
	0.024	-0.046	0.045	0.069
CHELPG
AIM
ESP	0.027	-0.012	0.029	0.041

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.105	-0.355	-0.556
y	-0.355	-41.028	-0.030
z	-0.556	-0.030	-39.861

Traceless
	x	y	z
x	-0.661	-0.355	-0.556
y	-0.355	-0.545	-0.030
z	-0.556	-0.030	1.205

Polar
3z²-r²	2.410
x²-y²	-0.077
xy	-0.355
xz	-0.556
yz	-0.030

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

	x	y	z
x	11.743	0.063	0.082
y	0.063	10.100	0.029
z	0.082	0.029	9.400

<r²> (average value of r²) Å²

<r²>	195.623
(<r²>)^1/2	13.987

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)