CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-234.401135
Energy at 298.15K	-234.414415
Nuclear repulsion energy	244.287610

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3055	69.05
2	A	3052	3035	3.49
3	A	3043	3026	16.95
4	A	3031	3014	50.10
5	A	3029	3012	38.03
6	A	3014	2997	10.43
7	A	3004	2987	47.39
8	A	2998	2981	67.34
9	A	2994	2978	14.52
10	A	2975	2958	3.27
11	A	2969	2953	22.47
12	A	2952	2936	21.70
13	A	1536	1528	4.38
14	A	1532	1524	6.04
15	A	1517	1508	2.01
16	A	1509	1501	0.63
17	A	1496	1488	1.49
18	A	1490	1482	2.97
19	A	1421	1413	4.58
20	A	1359	1351	0.55
21	A	1334	1327	5.26
22	A	1302	1295	0.35
23	A	1253	1246	0.44
24	A	1249	1242	1.84
25	A	1247	1240	0.13
26	A	1232	1225	0.51
27	A	1226	1219	1.61
28	A	1163	1156	1.15
29	A	1158	1152	0.18
30	A	1123	1117	1.81
31	A	1035	1029	0.19
32	A	1018	1012	2.23
33	A	985	979	2.17
34	A	945	940	1.49
35	A	899	894	0.96
36	A	876	871	2.29
37	A	873	868	0.05
38	A	835	831	1.09
39	A	802	798	1.11
40	A	748	744	0.04
41	A	738	734	2.37
42	A	675	672	3.38
43	A	415	413	0.24
44	A	352	350	0.14
45	A	243	241	0.08
46	A	214	212	0.08
47	A	124	123	0.00
48	A	83	83	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36068.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35870.5 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 BLYP/3-21G

A	B	C
0.23256	0.07501	0.06610

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.448	0.275	-0.045
H2	2.788	0.109	0.992
H3	3.275	0.015	-0.727
H4	2.225	1.348	-0.167
C5	1.186	-0.585	-0.347
H6	1.435	-1.656	-0.224
H7	0.881	-0.440	-1.400
C8	-1.878	0.341	-0.502
H9	-2.904	0.643	-0.245
H10	-1.757	0.325	-1.595
C11	-0.711	1.143	0.217
H12	-1.067	1.674	1.113
H13	-0.128	1.828	-0.416
C14	-0.006	-0.239	0.578
H15	0.289	-0.347	1.634
C16	-1.349	-0.994	0.176
H17	-1.225	-1.863	-0.487
H18	-1.946	-1.276	1.057

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.1037	1.1031	1.1031	1.5562	2.1872	2.1910	4.3505	5.3676	4.4816	3.2863	3.9560	3.0302	2.5830	2.8049	4.0089	4.2723	4.7876
H2	1.1037		1.7886	1.7870	2.1998	2.5343	3.1076	4.9047	5.8485	5.2338	3.7296	4.1617	3.6653	2.8456	2.6202	4.3582	4.7094	4.9327
H3	1.1031	1.7886		1.7871	2.2067	2.5356	2.5286	5.1688	6.2293	5.1162	4.2489	4.9989	3.8683	3.5400	3.8240	4.8182	4.8821	5.6662
H4	1.1031	1.7870	1.7871		2.2023	3.1068	2.5545	4.2386	5.1778	4.3527	2.9685	3.5470	2.4143	2.8378	3.1413	4.2869	4.7243	5.0775
C5	1.5562	2.1998	2.2067	2.2023		1.1064	1.1060	3.2049	4.2710	3.3240	2.6270	3.5081	2.7481	1.5474	2.1875	2.6202	2.7323	3.5006
H6	2.1872	2.5343	2.5356	3.1068	1.1064		1.7801	3.8789	4.9102	3.9997	3.5544	4.3743	3.8231	2.1741	2.5457	2.8897	2.6813	3.6356
H7	2.1910	3.1076	2.5286	2.5545	1.1060	1.7801		3.0048	4.1019	2.7536	2.7662	3.8174	2.6696	2.1764	3.0926	2.7858	2.7003	3.8368
C8	4.3505	4.9047	5.1688	4.2386	3.2049	3.8789	3.0048		1.0990	1.0998	1.5878	2.2452	2.2982	2.2379	3.1197	1.5879	2.2991	2.2463
H9	5.3676	5.8485	6.2293	5.1778	4.2710	4.9102	4.1019	1.0990		1.7988	2.2957	2.5061	3.0230	3.1388	3.8345	2.2961	3.0258	2.5082
H10	4.4816	5.2338	5.1162	4.3527	3.3240	3.9997	2.7536	1.0998	1.7988		2.2459	3.1024	2.5103	2.8471	3.8814	2.2455	2.5099	3.1028
C11	3.2863	3.7296	4.2489	2.9685	2.6270	3.5544	2.7662	1.5878	2.2957	2.2459		1.1005	1.1001	1.5930	2.2865	2.2300	3.1296	2.8422
H12	3.9560	4.1617	4.9989	3.5470	3.5081	4.3743	3.8174	2.2452	2.5061	3.1024	1.1005		1.8006	2.2522	2.4888	2.8413	3.8852	3.0783
H13	3.0302	3.6653	3.8683	2.4143	2.7481	3.8231	2.6696	2.2982	3.0230	2.5103	1.1001	1.8006		2.2968	3.0177	3.1309	3.8511	3.8865
C14	2.5830	2.8456	3.5400	2.8378	1.5474	2.1741	2.1764	2.2379	3.1388	2.8471	1.5930	2.2522	2.2968		1.1021	1.5919	2.2927	2.2510
H15	2.8049	2.6202	3.8240	3.1413	2.1875	2.5457	3.0926	3.1197	3.8345	3.8814	2.2865	2.4888	3.0177	1.1021		2.2863	3.0150	2.4882
C16	4.0089	4.3582	4.8182	4.2869	2.6202	2.8897	2.7858	1.5879	2.2961	2.2455	2.2300	2.8413	3.1309	1.5919	2.2863		1.1004	1.1005
H17	4.2723	4.7094	4.8821	4.7243	2.7323	2.6813	2.7003	2.2991	3.0258	2.5099	3.1296	3.8852	3.8511	2.2927	3.0150	1.1004		1.8021
H18	4.7876	4.9327	5.6662	5.0775	3.5006	3.6356	3.8368	2.2463	2.5082	3.1028	2.8422	3.0783	3.8865	2.2510	2.4882	1.1005	1.8021

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.294	C1	C5	H7	109.615
C1	C5	C14	112.667	H2	C1	H3	108.295
H2	C1	H4	108.149	H2	C1	C5	110.431
H3	C1	H4	108.199	H3	C1	C5	111.009
H4	C1	C5	110.662	C5	C14	C11	113.542
C5	C14	H15	110.174	C5	C14	C16	113.151
H6	C5	H7	107.142	H6	C5	C14	108.883
H7	C5	C14	109.084	C8	C11	H12	111.989
C8	C11	H13	116.348	C8	C11	C14	89.426
C8	C16	C14	89.465	C8	C16	H17	116.396
C8	C16	H18	112.077	H9	C8	H10	109.786
H9	C8	C11	116.206	H9	C8	C16	116.240
H10	C8	C11	112.090	H10	C8	C16	112.050
C11	C8	C16	89.207	C11	C14	H15	114.852
C11	C14	C16	88.878	H12	C11	H13	109.823
H12	C11	C14	112.177	H13	C11	C14	115.837
C14	C16	H17	115.556	C14	C16	H18	112.161
H15	C14	C16	114.920	H17	C16	H18	109.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.520
2	H	0.172
3	H	0.172
4	H	0.177
5	C	-0.331
6	H	0.171
7	H	0.169
8	C	-0.349
9	H	0.168
10	H	0.177
11	C	-0.327
12	H	0.174
13	H	0.168
14	C	-0.190
15	H	0.157
16	C	-0.327
17	H	0.166
18	H	0.174

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

	x	y	z	Total
	0.019	-0.016	0.023	0.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.342	-0.204	-0.439
y	-0.204	-40.358	0.010
z	-0.439	0.010	-39.452

Traceless
	x	y	z
x	-0.437	-0.204	-0.439
y	-0.204	-0.461	0.010
z	-0.439	0.010	0.898

Polar
3z²-r²	1.795
x²-y²	0.016
xy	-0.204
xz	-0.439
yz	0.010

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>	199.104
(<r²>)^1/2	14.110

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)