CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	CS	¹A^'

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.772688
Energy at 298.15K
HF Energy	-235.772688
Nuclear repulsion energy	248.127359

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3029	2987	0.00
2	A_g	2999	2957	0.00
3	A_g	2989	2947	0.00
4	A_g	2962	2921	0.00
5	A_g	1467	1447	0.00
6	A_g	1463	1442	0.00
7	A_g	1379	1360	0.00
8	A_g	1343	1324	0.00
9	A_g	1229	1211	0.00
10	A_g	1088	1073	0.00
11	A_g	942	928	0.00
12	A_g	863	851	0.00
13	A_g	648	639	0.00
14	A_g	310	306	0.00
15	A_u	3030	2988	80.18
16	A_u	2989	2947	94.76
17	A_u	1469	1449	2.94
18	A_u	1443	1423	4.32
19	A_u	1257	1240	0.91
20	A_u	1137	1122	0.23
21	A_u	988	974	2.87
22	A_u	870	858	0.07
23	A_u	257	253	0.04
24	A_u	224	221	0.04
25	B_g	3040	2997	0.00
26	B_g	3030	2987	0.00
27	B_g	1467	1446	0.00
28	B_g	1251	1234	0.00
29	B_g	1209	1192	0.00
30	B_g	1105	1090	0.00
31	B_g	898	886	0.00
32	B_g	790	779	0.00
33	B_g	381	376	0.00
34	B_g	247	243	0.00
35	B_u	3047	3004	131.93
36	B_u	3027	2984	75.33
37	B_u	2987	2945	20.68
38	B_u	2962	2920	76.42
39	B_u	1467	1447	10.91
40	B_u	1382	1363	5.07
41	B_u	1324	1305	11.40
42	B_u	1251	1233	1.27
43	B_u	1172	1156	0.39
44	B_u	1020	1006	1.84
45	B_u	886	874	1.69
46	B_u	769	758	1.41
47	B_u	423	418	0.10
48	B_u	88i	87i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35709.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35210.0 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/cc-pVTZ

A	B	C
0.27422	0.07540	0.06726

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.097
C2	0.000	0.000	-1.097
C3	0.000	1.106	0.000
C4	0.000	-1.106	0.000
C5	1.195	2.048	0.000
C6	-1.195	-2.048	0.000
H7	0.886	0.008	1.740
H8	-0.886	-0.008	1.740
H9	0.886	0.008	-1.740
H10	-0.886	-0.008	-1.740
H11	-0.925	1.692	0.000
H12	0.925	-1.692	0.000
H13	2.135	1.483	0.000
H14	-2.135	-1.483	0.000
H15	1.193	2.693	-0.887
H16	1.193	2.693	0.887
H17	-1.193	-2.693	-0.887
H18	-1.193	-2.693	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1949	1.5582	1.5582	2.6127	2.6127	1.0947	1.0947	2.9724	2.9724	2.2188	2.2188	2.8219	2.8219	3.5516	2.9533	3.5516	2.9533
C2	2.1949		1.5582	1.5582	2.6127	2.6127	2.9724	2.9724	1.0947	1.0947	2.2188	2.2188	2.8219	2.8219	2.9533	3.5516	2.9533	3.5516
C3	1.5582	1.5582		2.2125	1.5213	3.3730	2.2400	2.2482	2.2400	2.2482	1.0950	2.9472	2.1681	3.3562	2.1745	2.1745	4.0800	4.0800
C4	1.5582	1.5582	2.2125		3.3730	1.5213	2.2482	2.2400	2.2482	2.2400	2.9472	1.0950	3.3562	2.1681	4.0800	4.0800	2.1745	2.1745
C5	2.6127	2.6127	1.5213	3.3730		4.7421	2.6985	3.4038	2.6985	3.4038	2.1496	3.7497	1.0970	4.8536	1.0965	1.0965	5.3822	5.3822
C6	2.6127	2.6127	3.3730	1.5213	4.7421		3.4038	2.6985	3.4038	2.6985	3.7497	2.1496	4.8536	1.0970	5.3822	5.3822	1.0965	1.0965
H7	1.0947	2.9724	2.2400	2.2482	2.6985	3.4038		1.7729	3.4794	3.9050	3.0238	2.4329	2.6002	3.7922	3.7683	2.8339	4.3036	3.5144
H8	1.0947	2.9724	2.2482	2.2400	3.4038	2.6985	1.7729		3.9050	3.4794	2.4329	3.0238	3.7922	2.6002	4.3036	3.5144	3.7683	2.8339
H9	2.9724	1.0947	2.2400	2.2482	2.6985	3.4038	3.4794	3.9050		1.7729	3.0238	2.4329	2.6002	3.7922	2.8339	3.7683	3.5144	4.3036
H10	2.9724	1.0947	2.2482	2.2400	3.4038	2.6985	3.9050	3.4794	1.7729		2.4329	3.0238	3.7922	2.6002	3.5144	4.3036	2.8339	3.7683
H11	2.2188	2.2188	1.0950	2.9472	2.1496	3.7497	3.0238	2.4329	3.0238	2.4329		3.8569	3.0674	3.3979	2.5053	2.5053	4.4820	4.4820
H12	2.2188	2.2188	2.9472	1.0950	3.7497	2.1496	2.4329	3.0238	2.4329	3.0238	3.8569		3.3979	3.0674	4.4820	4.4820	2.5053	2.5053
H13	2.8219	2.8219	2.1681	3.3562	1.0970	4.8536	2.6002	3.7922	2.6002	3.7922	3.0674	3.3979		5.1994	1.7712	1.7712	5.4136	5.4136
H14	2.8219	2.8219	3.3562	2.1681	4.8536	1.0970	3.7922	2.6002	3.7922	2.6002	3.3979	3.0674	5.1994		5.4136	5.4136	1.7712	1.7712
H15	3.5516	2.9533	2.1745	4.0800	1.0965	5.3822	3.7683	4.3036	2.8339	3.5144	2.5053	4.4820	1.7712	5.4136		1.7731	5.8915	6.1525
H16	2.9533	3.5516	2.1745	4.0800	1.0965	5.3822	2.8339	3.5144	3.7683	4.3036	2.5053	4.4820	1.7712	5.4136	1.7731		6.1525	5.8915
H17	3.5516	2.9533	4.0800	2.1745	5.3822	1.0965	4.3036	3.7683	3.5144	2.8339	4.4820	2.5053	5.4136	1.7712	5.8915	6.1525		1.7731
H18	2.9533	3.5516	4.0800	2.1745	5.3822	1.0965	3.5144	2.8339	4.3036	3.7683	4.4820	2.5053	5.4136	1.7712	6.1525	5.8915	1.7731

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.541	C1	C3	C5	116.071
C1	C3	H11	112.319	C1	C4	C2	89.541
C1	C4	C6	116.071	C1	C4	H12	112.319
C2	C3	C5	116.071	C2	C3	H11	112.319
C2	C4	C6	116.071	C2	C4	H12	112.319
C3	C1	C4	90.459	C3	C1	H7	114.068
C3	C1	H8	114.745	C3	C2	C4	90.459
C3	C2	H9	114.068	C3	C2	H10	114.745
C3	C5	H13	110.761	C3	C5	H15	111.300
C3	C5	H16	111.300	C4	C1	H7	114.745
C4	C1	H8	114.068	C4	C2	H9	114.745
C4	C2	H10	114.068	C4	C6	H14	110.761
C4	C6	H17	111.300	C4	C6	H18	111.300
C5	C3	H11	109.414	C6	C4	H12	109.414
H7	C1	H8	108.152	H9	C2	H10	108.152
H13	C5	H15	107.705	H13	C5	H16	107.705
H14	C6	H17	107.705	H14	C6	H18	107.705
H15	C5	H16	107.907	H17	C6	H18	107.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.127
3	C	0.012
4	C	0.012
5	C	-0.266
6	C	-0.266
7	H	0.050
8	H	0.050
9	H	0.050
10	H	0.050
11	H	0.054
12	H	0.054
13	H	0.074
14	H	0.074
15	H	0.076
16	H	0.076
17	H	0.076
18	H	0.076

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.078	-0.720	0.000
y	-0.720	-40.774	0.000
z	0.000	0.000	-40.764

Traceless
	x	y	z
x	0.691	-0.720	0.000
y	-0.720	-0.353	0.000
z	0.000	0.000	-0.338

Polar
3z²-r²	-0.676
x²-y²	0.696
xy	-0.720
xz	0.000
yz	0.000

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

	x	y	z
x	10.089	1.170	0.000
y	1.170	11.733	0.000
z	0.000	0.000	10.332

<r²> (average value of r²) Å²

<r²>	195.977
(<r²>)^1/2	13.999

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.773896
Energy at 298.15K	-235.787164
HF Energy	-235.773896
Nuclear repulsion energy	249.096353

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3001	134.95
2	A'	3032	2989	33.02
3	A'	3029	2986	32.07
4	A'	2999	2957	16.63
5	A'	2988	2946	9.23
6	A'	2983	2941	10.67
7	A'	2965	2924	36.07
8	A'	2963	2922	38.98
9	A'	1474	1453	8.68
10	A'	1469	1449	2.05
11	A'	1463	1442	1.17
12	A'	1384	1364	5.40
13	A'	1380	1361	0.84
14	A'	1355	1336	1.06
15	A'	1333	1314	10.84
16	A'	1247	1230	2.83
17	A'	1227	1209	0.28
18	A'	1176	1160	0.33
19	A'	1104	1088	0.52
20	A'	1025	1010	1.31
21	A'	948	934	0.91
22	A'	925	912	0.64
23	A'	848	836	0.60
24	A'	784	773	0.76
25	A'	634	625	1.46
26	A'	424	418	0.07
27	A'	323	319	0.10
28	A'	86	84	0.01
29	A"	3037	2994	26.37
30	A"	3033	2990	27.53
31	A"	3030	2987	35.25
32	A"	2984	2942	93.35
33	A"	1470	1449	3.26
34	A"	1468	1447	0.67
35	A"	1443	1423	2.67
36	A"	1261	1243	0.42
37	A"	1246	1228	0.01
38	A"	1198	1181	0.05
39	A"	1120	1104	0.30
40	A"	1105	1090	0.00
41	A"	978	964	2.65
42	A"	885	872	0.00
43	A"	879	867	0.10
44	A"	794	782	0.13
45	A"	374	368	0.00
46	A"	255	252	0.07
47	A"	247	244	0.01
48	A"	230	227	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35820.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35319.2 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/cc-pVTZ

A	B	C
0.25983	0.07678	0.06990

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.082	1.084
C2	0.251	0.082	-1.084
C3	-0.662	0.720	0.000
C4	0.848	-0.863	0.000
C5	-0.845	2.228	0.000
C6	0.251	-2.265	0.000
H7	0.990	0.800	1.457
H8	-0.238	-0.393	1.940
H9	0.990	0.800	-1.457
H10	-0.238	-0.393	-1.940
H11	-1.642	0.230	0.000
H12	1.941	-0.929	0.000
H13	0.128	2.736	0.000
H14	-0.844	-2.229	0.000
H15	-1.397	2.563	-0.886
H16	-1.397	2.563	0.886
H17	0.565	-2.828	-0.887
H18	0.565	-2.828	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1679	1.5543	1.5569	2.6423	2.5856	1.0954	1.0949	2.7420	3.1003	2.1865	2.2479	2.8693	2.7775	3.5714	2.9855	3.5287	2.9338
C2	2.1679		1.5543	1.5569	2.6423	2.5856	2.7420	3.1003	1.0954	1.0949	2.1865	2.2479	2.8693	2.7775	2.9855	3.5714	2.9338	3.5287
C3	1.5543	1.5543		2.1877	1.5189	3.1222	2.2042	2.2769	2.2042	2.2769	1.0959	3.0815	2.1645	2.9545	2.1732	2.1732	3.8579	3.8579
C4	1.5569	1.5569	2.1877		3.5242	1.5243	2.2152	2.2728	2.2152	2.2728	2.7194	1.0949	3.6701	2.1750	4.1911	4.1911	2.1747	2.1747
C5	2.6423	2.6423	1.5189	3.5242		4.6253	2.7444	3.3172	2.7444	3.3172	2.1512	4.2106	1.0968	4.4567	1.0966	1.0966	5.3236	5.3236
C6	2.5856	2.5856	3.1222	1.5243	4.6253		3.4732	2.7405	3.4732	2.7405	3.1323	2.1543	5.0027	1.0965	5.1787	5.1787	1.0962	1.0962
H7	1.0954	2.7420	2.2042	2.2152	2.7444	3.4732		1.7788	2.9146	3.8046	3.0619	2.4528	2.5724	3.8286	3.7817	3.0227	4.3400	3.6968
H8	1.0949	3.1003	2.2769	2.2728	3.3172	2.7405	1.7788		3.8046	3.8807	2.4746	2.9667	3.6998	2.7389	4.2512	3.3460	3.8168	2.7721
H9	2.7420	1.0954	2.2042	2.2152	2.7444	3.4732	2.9146	3.8046		1.7788	3.0619	2.4528	2.5724	3.8286	3.0227	3.7817	3.6968	4.3400
H10	3.1003	1.0949	2.2769	2.2728	3.3172	2.7405	3.8046	3.8807	1.7788		2.4746	2.9667	3.6998	2.7389	3.3460	4.2512	2.7721	3.8168
H11	2.1865	2.1865	1.0959	2.7194	2.1512	3.1323	3.0619	2.4746	3.0619	2.4746		3.7658	3.0674	2.5847	2.5078	2.5078	3.8743	3.8743
H12	2.2479	2.2479	3.0815	1.0949	4.2106	2.1543	2.4528	2.9667	2.4528	2.9667	3.7658		4.0891	3.0738	4.9119	4.9119	2.5074	2.5074
H13	2.8693	2.8693	2.1645	3.6701	1.0968	5.0027	2.5724	3.6998	2.5724	3.6998	3.0674	4.0891		5.0586	1.7717	1.7717	5.6512	5.6512
H14	2.7775	2.7775	2.9545	2.1750	4.4567	1.0965	3.8286	2.7389	3.8286	2.7389	2.5847	3.0738	5.0586		4.9044	4.9044	1.7700	1.7700
H15	3.5714	2.9855	2.1732	4.1911	1.0966	5.1787	3.7817	4.2512	3.0227	3.3460	2.5078	4.9119	1.7717	4.9044		1.7720	5.7375	6.0052
H16	2.9855	3.5714	2.1732	4.1911	1.0966	5.1787	3.0227	3.3460	3.7817	4.2512	2.5078	4.9119	1.7717	4.9044	1.7720		6.0052	5.7375
H17	3.5287	2.9338	3.8579	2.1747	5.3236	1.0962	4.3400	3.8168	3.6968	2.7721	3.8743	2.5074	5.6512	1.7700	5.7375	6.0052		1.7737
H18	2.9338	3.5287	3.8579	2.1747	5.3236	1.0962	3.6968	2.7721	4.3400	3.8168	3.8743	2.5074	5.6512	1.7700	6.0052	5.7375	1.7737

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.436	C1	C3	C5	118.584
C1	C3	H11	109.978	C1	C4	C2	88.247
C1	C4	C6	114.097	C1	C4	H12	114.798
C2	C3	C5	118.584	C2	C3	H11	109.978
C2	C4	C6	114.097	C2	C4	H12	114.798
C3	C1	C4	89.363	C3	C1	H7	111.402
C3	C1	H8	117.460	C3	C2	C4	89.363
C3	C2	H9	111.402	C3	C2	H10	117.460
C3	C5	H13	110.651	C3	C5	H15	111.359
C3	C5	H16	111.359	C4	C1	H7	112.096
C4	C1	H8	116.909	C4	C2	H9	112.096
C4	C2	H10	116.909	C4	C6	H14	111.129
C4	C6	H17	111.122	C4	C6	H18	111.122
C5	C3	H11	109.649	C6	C4	H12	109.583
H7	C1	H8	108.611	H9	C2	H10	108.611
H13	C5	H15	107.756	H13	C5	H16	107.756
H14	C6	H17	107.653	H14	C6	H18	107.653
H15	C5	H16	107.796	H17	C6	H18	107.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.130
3	C	0.011
4	C	0.001
5	C	-0.266
6	C	-0.268
7	H	0.050
8	H	0.054
9	H	0.050
10	H	0.054
11	H	0.055
12	H	0.059
13	H	0.074
14	H	0.075
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078

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

	x	y	z	Total
	-0.017	-0.012	0.000	0.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.800	0.320	0.000
y	0.320	-41.081	0.000
z	0.000	0.000	-40.727

Traceless
	x	y	z
x	1.104	0.320	0.000
y	0.320	-0.818	0.000
z	0.000	0.000	-0.286

Polar
3z²-r²	-0.572
x²-y²	1.281
xy	0.320
xz	0.000
yz	0.000

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

	x	y	z
x	9.819	-0.745	0.000
y	-0.745	12.084	0.000
z	0.000	0.000	10.320

<r²> (average value of r²) Å²

<r²>	192.844
(<r²>)^1/2	13.887

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

	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 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)