CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.248201
Energy at 298.15K	-234.262028
HF Energy	-234.248201
Nuclear repulsion energy	249.045522

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	2929	125.45
2	A	3218	2911	36.34
3	A	3211	2905	52.96
4	A	3208	2902	76.77
5	A	3206	2900	5.90
6	A	3194	2889	8.31
7	A	3180	2877	88.38
8	A	3175	2872	106.42
9	A	3168	2866	16.68
10	A	3153	2852	6.30
11	A	3152	2852	27.99
12	A	3137	2837	31.07
13	A	1636	1480	1.68
14	A	1622	1467	4.44
15	A	1614	1460	5.88
16	A	1608	1455	0.44
17	A	1603	1450	1.35
18	A	1598	1446	1.46
19	A	1537	1390	2.84
20	A	1521	1376	0.11
21	A	1461	1322	5.12
22	A	1417	1282	0.74
23	A	1410	1276	1.19
24	A	1396	1263	0.31
25	A	1379	1247	0.04
26	A	1366	1235	0.04
27	A	1345	1217	0.09
28	A	1299	1175	0.54
29	A	1289	1166	0.04
30	A	1227	1110	0.54
31	A	1147	1038	0.07
32	A	1101	996	0.15
33	A	1073	971	0.32
34	A	1053	952	1.42
35	A	1014	917	0.19
36	A	993	898	1.61
37	A	985	891	1.03
38	A	927	838	0.36
39	A	869	786	0.34
40	A	821	742	0.13
41	A	806	729	1.14
42	A	726	657	1.71
43	A	446	403	0.04
44	A	385	349	0.06
45	A	261	236	0.03
46	A	225	203	0.02
47	A	139	126	0.01
48	A	113	103	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38825.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 35121.8 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 HF/daug-cc-pVTZ

A	B	C
0.24482	0.07703	0.06823

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.421	0.265	-0.038
H2	2.753	0.105	0.982
H3	3.238	-0.007	-0.698
H4	2.238	1.326	-0.162
C5	1.174	-0.560	-0.342
H6	1.406	-1.614	-0.222
H7	0.895	-0.426	-1.384
C8	-1.842	0.311	-0.501
H9	-2.864	0.598	-0.295
H10	-1.708	0.284	-1.575
C11	-0.731	1.114	0.210
H12	-1.096	1.620	1.095
H13	-0.183	1.830	-0.388
C14	-0.013	-0.218	0.551
H15	0.289	-0.314	1.588
C16	-1.318	-0.966	0.189
H17	-1.215	-1.853	-0.425
H18	-1.899	-1.225	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		1.0849	1.0840	1.0841	1.5257	2.1438	2.1487	4.2883	5.3020	4.4062	3.2743	3.9360	3.0584	2.5504	2.7439	3.9437	4.2259	4.7015
H2	1.0849		1.7519	1.7510	2.1652	2.4942	3.0549	4.8328	5.7815	5.1453	3.7087	4.1381	3.6708	2.8177	2.5722	4.2840	4.6434	4.8393
H3	1.0840	1.7519		1.7501	2.1664	2.4837	2.4768	5.0933	6.1450	5.0317	4.2228	4.9639	3.8947	3.4886	3.7441	4.7400	4.8285	5.5663
H4	1.0841	1.7510	1.7501		2.1721	3.0562	2.5229	4.2171	5.1548	4.3185	2.9994	3.5746	2.4826	2.8203	3.0903	4.2452	4.7004	5.0125
C5	1.5257	2.1652	2.1664	2.1721		1.0867	1.0872	3.1427	4.2006	3.2462	2.5947	3.4590	2.7480	1.5236	2.1373	2.5803	2.7179	3.4447
H6	2.1438	2.4942	2.4837	3.0562	1.0867		1.7385	3.7856	4.8093	3.8898	3.4921	4.2956	3.7965	2.1354	2.4931	2.8300	2.6397	3.5682
H7	2.1487	3.0549	2.4768	2.5229	1.0872	1.7385		2.9691	4.0459	2.7056	2.7494	3.7813	2.6915	2.1479	3.0358	2.7691	2.7221	3.8012
C8	4.2883	4.8328	5.0933	4.2171	3.1427	3.7856	2.9691		1.0817	1.0822	1.5437	2.1945	2.2519	2.1755	3.0488	1.5436	2.2538	2.1948
H9	5.3020	5.7815	6.1450	5.1548	4.2006	4.8093	4.0459	1.0817		1.7530	2.2515	2.4699	2.9520	3.0840	3.7837	2.2519	2.9564	2.4706
H10	4.4062	5.1453	5.0317	4.3185	3.2462	3.8898	2.7056	1.0822	1.7530		2.1973	3.0472	2.4745	2.7652	3.7881	2.1972	2.4759	3.0471
C11	3.2743	3.7087	4.2228	2.9994	2.5947	3.4921	2.7494	1.5437	2.2515	2.1973		1.0826	1.0825	1.5509	2.2310	2.1614	3.0718	2.7503
H12	3.9360	4.1381	4.9639	3.5746	3.4590	4.2956	3.7813	2.1945	2.4699	3.0472	1.0826		1.7544	2.2013	2.4290	2.7492	3.7924	2.9560
H13	3.0584	3.6708	3.8947	2.4826	2.7480	3.7965	2.6915	2.2519	2.9520	2.4745	1.0825	1.7544		2.2593	2.9538	3.0728	3.8246	3.7935
C14	2.5504	2.8177	3.4886	2.8203	1.5236	2.1354	2.1479	2.1755	3.0840	2.7652	1.5509	2.2013	2.2593		1.0842	1.5480	2.2522	2.1996
H15	2.7439	2.5722	3.7441	3.0903	2.1373	2.4931	3.0358	3.0488	3.7837	3.7881	2.2310	2.4290	2.9538	1.0842		2.2283	2.9467	2.4269
C16	3.9437	4.2840	4.7400	4.2452	2.5803	2.8300	2.7691	1.5436	2.2519	2.1972	2.1614	2.7492	3.0728	1.5480	2.2283		1.0832	1.0827
H17	4.2259	4.6434	4.8285	4.7004	2.7179	2.6397	2.7221	2.2538	2.9564	2.4759	3.0718	3.7924	3.8246	2.2522	2.9467	1.0832		1.7561
H18	4.7015	4.8393	5.5663	5.0125	3.4447	3.5682	3.8012	2.1948	2.4706	3.0471	2.7503	2.9560	3.7935	2.1996	2.4269	1.0827	1.7561

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.145	C1	C5	H7	109.500
C1	C5	C14	113.519	H2	C1	H3	107.750
H2	C1	H4	107.667	H2	C1	C5	110.945
H3	C1	H4	107.650	H3	C1	C5	111.098
H4	C1	C5	111.555	C5	C14	C11	115.116
C5	C14	H15	108.920	C5	C14	C16	114.284
H6	C5	H7	106.208	H6	C5	C14	108.626
H7	C5	C14	109.579	C8	C11	H12	112.160
C8	C11	H13	116.972	C8	C11	C14	89.335
C8	C16	C14	89.442	C8	C16	H17	117.104
C8	C16	H18	112.185	H9	C8	H10	108.218
H9	C8	C11	116.997	H9	C8	C16	117.039
H10	C8	C11	112.416	H10	C8	C16	112.411
C11	C8	C16	88.868	C11	C14	H15	114.537
C11	C14	C16	88.451	H12	C11	H13	108.251
H12	C11	C14	112.196	H13	C11	C14	117.056
C14	C16	H17	116.623	C14	C16	H18	112.253
H15	C14	C16	114.526	H17	C16	H18	108.355

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.358
2	H	0.291
3	H	0.263
4	H	0.486
5	C	-0.615
6	H	0.249
7	H	0.468
8	C	-1.030
9	H	0.543
10	H	0.402
11	C	-1.315
12	H	0.474
13	H	0.483
14	C	0.444
15	H	0.541
16	C	-1.190
17	H	0.456
18	H	0.410

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

	x	y	z	Total
	0.020	-0.047	0.046	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.042	-0.368	-0.554
y	-0.368	-40.843	-0.048
z	-0.554	-0.048	-39.680

Traceless
	x	y	z
x	-0.781	-0.368	-0.554
y	-0.368	-0.482	-0.048
z	-0.554	-0.048	1.263

Polar
3z²-r²	2.525
x²-y²	-0.199
xy	-0.368
xz	-0.554
yz	-0.048

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

	x	y	z
x	11.209	0.078	0.133
y	0.078	9.806	0.024
z	0.133	0.024	9.074

<r²> (average value of r²) Å²

<r²>	194.034
(<r²>)^1/2	13.930

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)