CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-235.766141
Energy at 298.15K	-235.779489
HF Energy	-235.766141
Nuclear repulsion energy	247.682914

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3020	97.59
2	A	3047	3003	16.57
3	A	3045	3001	38.42
4	A	3041	2997	59.99
5	A	3037	2993	10.04
6	A	3009	2966	20.24
7	A	3001	2957	71.61
8	A	2995	2952	104.66
9	A	2993	2950	18.24
10	A	2978	2935	21.43
11	A	2974	2931	25.24
12	A	2957	2914	26.19
13	A	1484	1463	3.51
14	A	1480	1459	3.81
15	A	1475	1454	6.12
16	A	1462	1441	0.70
17	A	1458	1437	1.28
18	A	1451	1430	2.07
19	A	1385	1365	4.04
20	A	1361	1341	0.29
21	A	1317	1298	5.87
22	A	1284	1265	0.55
23	A	1252	1234	2.17
24	A	1247	1229	1.12
25	A	1235	1217	0.04
26	A	1228	1210	0.01
27	A	1220	1203	0.11
28	A	1163	1147	0.29
29	A	1162	1145	0.57
30	A	1113	1097	0.79
31	A	1052	1037	0.12
32	A	1005	991	0.14
33	A	983	968	0.58
34	A	973	959	2.66
35	A	930	916	0.33
36	A	909	896	1.61
37	A	898	885	0.74
38	A	845	833	0.53
39	A	801	789	0.45
40	A	756	745	0.09
41	A	743	732	1.69
42	A	667	657	2.68
43	A	416	410	0.10
44	A	361	356	0.09
45	A	242	238	0.04
46	A	208	205	0.02
47	A	124	123	0.02
48	A	101	99	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35966.1 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 35448.2 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 B97D3/TZVP

A	B	C
0.23973	0.07695	0.06807

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.418	0.267	-0.045
H2	2.760	0.110	0.986
H3	3.245	0.007	-0.716
H4	2.214	1.338	-0.167
C5	1.171	-0.572	-0.340
H6	1.409	-1.639	-0.222
H7	0.875	-0.439	-1.391
C8	-1.836	0.327	-0.511
H9	-2.869	0.629	-0.315
H10	-1.683	0.300	-1.595
C11	-0.717	1.120	0.221
H12	-1.088	1.633	1.114
H13	-0.143	1.837	-0.376
C14	-0.013	-0.231	0.564
H15	0.292	-0.337	1.613
C16	-1.333	-0.969	0.185
H17	-1.226	-1.863	-0.440
H18	-1.931	-1.227	1.065

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16	H17	H18
C1		1.0973	1.0963	1.0966	1.5314	2.1641	2.1657	4.2791	5.3064	4.3839	3.2594	3.9372	3.0213	2.5544	2.7625	3.9553	4.2393	4.7304
H2	1.0973		1.7728	1.7699	2.1787	2.5188	3.0827	4.8377	5.8008	5.1413	3.7001	4.1403	3.6413	2.8251	2.5853	4.3073	4.6709	4.8785
H3	1.0963	1.7728		1.7704	2.1854	2.5150	2.5038	5.0943	6.1585	5.0138	4.2201	4.9766	3.8645	3.5077	3.7763	4.7660	4.8541	5.6111
H4	1.0966	1.7699	1.7704		2.1828	3.0844	2.5391	4.1877	5.1346	4.2779	2.9642	3.5540	2.4177	2.8196	3.1088	4.2449	4.7066	5.0275
C5	1.5314	2.1787	2.1854	2.1828		1.0997	1.1002	3.1430	4.2154	3.2377	2.5967	3.4761	2.7440	1.5279	2.1542	2.5887	2.7247	3.4680
H6	2.1641	2.5188	2.5150	3.0844	1.0997		1.7589	3.8049	4.8433	3.8998	3.5113	4.3279	3.8097	2.1500	2.5117	2.8516	2.6539	3.6031
H7	2.1657	3.0827	2.5038	2.5391	1.1002	1.7589		2.9510	4.0394	2.6704	2.7499	3.7978	2.6911	2.1567	3.0613	2.7635	2.7105	3.8114
C8	4.2791	4.8377	5.0943	4.1877	3.1430	3.8049	2.9510		1.0945	1.0949	1.5542	2.2148	2.2723	2.1880	3.0781	1.5542	2.2739	2.2151
H9	5.3064	5.8008	6.1585	5.1346	4.2154	4.8433	4.0394	1.0945		1.7753	2.2720	2.4951	2.9831	3.1099	3.8266	2.2723	2.9870	2.4958
H10	4.3839	5.1413	5.0138	4.2779	3.2377	3.8998	2.6704	1.0949	1.7753		2.2139	3.0770	2.4934	2.7801	3.8200	2.2135	2.4939	3.0769
C11	3.2594	3.7001	4.2201	2.9642	2.5967	3.5113	2.7499	1.5542	2.2720	2.2139		1.0951	1.0957	1.5611	2.2532	2.1777	3.0973	2.7740
H12	3.9372	4.1403	4.9766	3.5540	3.4761	4.3279	3.7978	2.2148	2.4951	3.0770	1.0951		1.7770	2.2213	2.4566	2.7737	3.8285	2.9824
H13	3.0213	3.6413	3.8645	2.4177	2.7440	3.8097	2.6911	2.2723	2.9831	2.4934	1.0957	1.7770		2.2746	2.9782	3.0985	3.8553	3.8292
C14	2.5544	2.8251	3.5077	2.8196	1.5279	2.1500	2.1567	2.1880	3.1099	2.7801	1.5611	2.2213	2.2746		1.0976	1.5589	2.2681	2.2192
H15	2.7625	2.5853	3.7763	3.1088	2.1542	2.5117	3.0613	3.0781	3.8266	3.8200	2.2532	2.4566	2.9782	1.0976		2.2530	2.9745	2.4564
C16	3.9553	4.3073	4.7660	4.2449	2.5887	2.8516	2.7635	1.5542	2.2723	2.2135	2.1777	2.7737	3.0985	1.5589	2.2530		1.0961	1.0953
H17	4.2393	4.6709	4.8541	4.7066	2.7247	2.6539	2.7105	2.2739	2.9870	2.4939	3.0973	3.8285	3.8553	2.2681	2.9745	1.0961		1.7794
H18	4.7304	4.8785	5.6111	5.0275	3.4680	3.6031	3.8114	2.2151	2.4958	3.0769	2.7740	2.9824	3.8292	2.2192	2.4564	1.0953	1.7794

picture of Ethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.580	C1	C5	H7	109.680
C1	C5	C14	113.226	H2	C1	H3	107.841
H2	C1	H4	107.555	H2	C1	C5	110.881
H3	C1	H4	107.672	H3	C1	C5	111.475
H4	C1	C5	111.241	C5	C14	C11	114.406
C5	C14	H15	109.173	C5	C14	C16	113.993
H6	C5	H7	106.173	H6	C5	C14	108.722
H7	C5	C14	109.213	C8	C11	H12	112.279
C8	C11	H13	117.022	C8	C11	C14	89.231
C8	C16	C14	89.314	C8	C16	H17	117.134
C8	C16	H18	112.297	H9	C8	H10	108.360
H9	C8	C11	117.077	H9	C8	C16	117.103
H10	C8	C11	112.220	H10	C8	C16	112.189
C11	C8	C16	88.953	C11	C14	H15	114.756
C11	C14	C16	88.532	H12	C11	H13	108.414
H12	C11	C14	112.302	H13	C11	C14	116.683
C14	C16	H17	116.277	C14	C16	H18	112.289
H15	C14	C16	114.912	H17	C16	H18	108.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	H	0.101
3	H	0.115
4	H	0.103
5	C	-0.207
6	H	0.104
7	H	0.087
8	C	-0.225
9	H	0.117
10	H	0.101
11	C	-0.271
12	H	0.103
13	H	0.116
14	C	0.013
15	H	0.121
16	C	-0.256
17	H	0.113
18	H	0.102

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

	x	y	z	Total
	0.025	-0.044	0.044	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.949	-0.359	-0.587
y	-0.359	-40.904	-0.025
z	-0.587	-0.025	-39.756

Traceless
	x	y	z
x	-0.619	-0.359	-0.587
y	-0.359	-0.552	-0.025
z	-0.587	-0.025	1.171

Polar
3z²-r²	2.341
x²-y²	-0.044
xy	-0.359
xz	-0.587
yz	-0.025

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

	x	y	z
x	11.923	0.052	0.093
y	0.052	10.296	0.024
z	0.093	0.024	9.591

<r²> (average value of r²) Å²

<r²>	194.888
(<r²>)^1/2	13.960

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ (Ethylcyclobutane)