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 B3LYP/TZVP

	hartrees
Energy at 0K	-235.925768
Energy at 298.15K
HF Energy	-235.925768
Nuclear repulsion energy	248.157350

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	2971	0.00
2	A_g	3049	2943	0.00
3	A_g	3038	2933	0.00
4	A_g	3014	2910	0.00
5	A_g	1500	1448	0.00
6	A_g	1498	1446	0.00
7	A_g	1414	1365	0.00
8	A_g	1377	1329	0.00
9	A_g	1255	1211	0.00
10	A_g	1110	1072	0.00
11	A_g	964	931	0.00
12	A_g	882	852	0.00
13	A_g	660	638	0.00
14	A_g	316	305	0.00
15	A_u	3077	2970	72.75
16	A_u	3038	2933	83.20
17	A_u	1501	1449	3.67
18	A_u	1478	1427	7.33
19	A_u	1291	1246	0.67
20	A_u	1161	1120	0.58
21	A_u	1012	977	3.29
22	A_u	889	858	0.13
23	A_u	261	252	0.02
24	A_u	234	226	0.07
25	B_g	3085	2978	0.00
26	B_g	3076	2970	0.00
27	B_g	1499	1447	0.00
28	B_g	1283	1239	0.00
29	B_g	1242	1199	0.00
30	B_g	1130	1091	0.00
31	B_g	914	882	0.00
32	B_g	809	781	0.00
33	B_g	385	372	0.00
34	B_g	257	248	0.00
35	B_u	3093	2986	122.43
36	B_u	3074	2968	61.79
37	B_u	3037	2932	16.03
38	B_u	3014	2910	62.47
39	B_u	1500	1448	13.24
40	B_u	1416	1367	7.56
41	B_u	1359	1312	9.50
42	B_u	1283	1239	2.02
43	B_u	1198	1156	0.50
44	B_u	1041	1005	1.44
45	B_u	906	874	1.62
46	B_u	783	755	1.49
47	B_u	430	415	0.11
48	B_u	72i	70i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36417.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35157.4 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/TZVP

A	B	C
0.27529	0.07518	0.06707

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

Geometric Data calculated at B3LYP/TZVP

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	1.186	2.058	0.000
C6	-1.186	-2.058	0.000
H7	0.884	0.000	1.738
H8	-0.884	0.000	1.738
H9	0.884	0.000	-1.738
H10	-0.884	0.000	-1.738
H11	-0.926	1.686	0.000
H12	0.926	-1.686	0.000
H13	2.132	1.508	0.000
H14	-2.132	-1.508	0.000
H15	1.178	2.703	-0.883
H16	1.178	2.703	0.883
H17	-1.178	-2.703	-0.883
H18	-1.178	-2.703	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1932	1.5577	1.5577	2.6166	2.6166	1.0922	1.0922	2.9693	2.9693	2.2141	2.2141	2.8322	2.8322	3.5517	2.9562	3.5517	2.9562
C2	2.1932		1.5577	1.5577	2.6166	2.6166	2.9693	2.9693	1.0922	1.0922	2.2141	2.2141	2.8322	2.8322	2.9562	3.5517	2.9562	3.5517
C3	1.5577	1.5577		2.2124	1.5211	3.3796	2.2419	2.2419	2.2419	2.2419	1.0924	2.9416	2.1694	3.3732	2.1720	2.1720	4.0839	4.0839
C4	1.5577	1.5577	2.2124		3.3796	1.5211	2.2419	2.2419	2.2419	2.2419	2.9416	1.0924	3.3732	2.1694	4.0839	4.0839	2.1720	2.1720
C5	2.6166	2.6166	1.5211	3.3796		4.7514	2.7109	3.3976	2.7109	3.3976	2.1448	3.7533	1.0941	4.8712	1.0937	1.0937	5.3889	5.3889
C6	2.6166	2.6166	3.3796	1.5211	4.7514		3.3976	2.7109	3.3976	2.7109	3.7533	2.1448	4.8712	1.0941	5.3889	5.3889	1.0937	1.0937
H7	1.0922	2.9693	2.2419	2.2419	2.7109	3.3976		1.7679	3.4761	3.8998	3.0230	2.4217	2.6176	3.7934	3.7769	2.8501	4.2929	3.5054
H8	1.0922	2.9693	2.2419	2.2419	3.3976	2.7109	1.7679		3.8998	3.4761	2.4217	3.0230	3.7934	2.6176	4.2929	3.5054	3.7769	2.8501
H9	2.9693	1.0922	2.2419	2.2419	2.7109	3.3976	3.4761	3.8998		1.7679	3.0230	2.4217	2.6176	3.7934	2.8501	3.7769	3.5054	4.2929
H10	2.9693	1.0922	2.2419	2.2419	3.3976	2.7109	3.8998	3.4761	1.7679		2.4217	3.0230	3.7934	2.6176	3.5054	4.2929	2.8501	3.7769
H11	2.2141	2.2141	1.0924	2.9416	2.1448	3.7533	3.0230	2.4217	3.0230	2.4217		3.8469	3.0630	3.4140	2.4981	2.4981	4.4841	4.4841
H12	2.2141	2.2141	2.9416	1.0924	3.7533	2.1448	2.4217	3.0230	2.4217	3.0230	3.8469		3.4140	3.0630	4.4841	4.4841	2.4981	2.4981
H13	2.8322	2.8322	2.1694	3.3732	1.0941	4.8712	2.6176	3.7934	2.6176	3.7934	3.0630	3.4140		5.2226	1.7661	1.7661	5.4283	5.4283
H14	2.8322	2.8322	3.3732	2.1694	4.8712	1.0941	3.7934	2.6176	3.7934	2.6176	3.4140	3.0630	5.2226		5.4283	5.4283	1.7661	1.7661
H15	3.5517	2.9562	2.1720	4.0839	1.0937	5.3889	3.7769	4.2929	2.8501	3.5054	2.4981	4.4841	1.7661	5.4283		1.7669	5.8970	6.1560
H16	2.9562	3.5517	2.1720	4.0839	1.0937	5.3889	2.8501	3.5054	3.7769	4.2929	2.4981	4.4841	1.7661	5.4283	1.7669		6.1560	5.8970
H17	3.5517	2.9562	4.0839	2.1720	5.3889	1.0937	4.2929	3.7769	3.5054	2.8501	4.4841	2.4981	5.4283	1.7661	5.8970	6.1560		1.7669
H18	2.9562	3.5517	4.0839	2.1720	5.3889	1.0937	3.5054	2.8501	4.2929	3.7769	4.4841	2.4981	5.4283	1.7661	6.1560	5.8970	1.7669

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	89.501	C1	C3	C5	116.392
C1	C3	H11	112.140	C1	C4	C2	89.501
C1	C4	C6	116.392	C1	C4	H12	112.140
C2	C3	C5	116.392	C2	C3	H11	112.140
C2	C4	C6	116.392	C2	C4	H12	112.140
C3	C1	C4	90.499	C3	C1	H7	114.423
C3	C1	H8	114.423	C3	C2	C4	90.499
C3	C2	H9	114.423	C3	C2	H10	114.423
C3	C5	H13	111.050	C3	C5	H15	111.277
C3	C5	H16	111.277	C4	C1	H7	114.423
C4	C1	H8	114.423	C4	C2	H9	114.423
C4	C2	H10	114.423	C4	C6	H14	111.050
C4	C6	H17	111.277	C4	C6	H18	111.277
C5	C3	H11	109.199	C6	C4	H12	109.199
H7	C1	H8	108.070	H9	C2	H10	108.070
H13	C5	H15	107.654	H13	C5	H16	107.654
H14	C6	H17	107.654	H14	C6	H18	107.654
H15	C5	H16	107.753	H17	C6	H18	107.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.354
2	C	-0.354
3	C	0.067
4	C	0.067
5	C	-0.399
6	C	-0.399
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.120
12	H	0.120
13	H	0.105
14	H	0.105
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117

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	-40.311	-0.722	0.000
y	-0.722	-40.973	0.000
z	0.000	0.000	-41.039

Traceless
	x	y	z
x	0.695	-0.722	0.000
y	-0.722	-0.299	0.000
z	0.000	0.000	-0.397

Polar
3z²-r²	-0.793
x²-y²	0.663
xy	-0.722
xz	0.000
yz	0.000

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

	x	y	z
x	9.765	0.999	0.000
y	0.999	11.356	0.000
z	0.000	0.000	10.098

<r²> (average value of r²) Å²

<r²>	196.452
(<r²>)^1/2	14.016

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.926691
Energy at 298.15K	-235.940073
HF Energy	-235.926691
Nuclear repulsion energy	249.056962

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2984	122.47
2	A'	3080	2973	25.27
3	A'	3076	2970	31.19
4	A'	3049	2944	12.85
5	A'	3037	2932	7.18
6	A'	3033	2928	8.58
7	A'	3017	2913	32.32
8	A'	3016	2911	29.13
9	A'	1506	1454	9.16
10	A'	1501	1449	0.91
11	A'	1497	1445	3.95
12	A'	1417	1368	7.61
13	A'	1414	1365	1.38
14	A'	1384	1336	0.77
15	A'	1366	1318	9.48
16	A'	1279	1235	4.11
17	A'	1253	1209	0.35
18	A'	1200	1159	0.43
19	A'	1123	1084	0.36
20	A'	1044	1008	0.93
21	A'	966	932	0.95
22	A'	942	910	0.51
23	A'	866	836	0.69
24	A'	794	767	1.06
25	A'	647	625	1.26
26	A'	433	418	0.07
27	A'	324	313	0.08
28	A'	87	84	0.01
29	A"	3084	2977	21.74
30	A"	3079	2972	27.56
31	A"	3076	2970	31.02
32	A"	3035	2930	79.23
33	A"	1501	1449	4.87
34	A"	1499	1448	0.16
35	A"	1479	1428	5.11
36	A"	1294	1249	0.20
37	A"	1279	1235	0.03
38	A"	1230	1188	0.05
39	A"	1146	1106	0.63
40	A"	1130	1091	0.01
41	A"	1002	968	3.25
42	A"	900	869	0.00
43	A"	895	864	0.17
44	A"	812	784	0.04
45	A"	380	367	0.00
46	A"	261	252	0.07
47	A"	254	245	0.00
48	A"	236	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36507.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35243.9 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/TZVP

A	B	C
0.26213	0.07647	0.06947

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.243	0.076	1.084
C2	0.243	0.076	-1.084
C3	-0.655	0.734	0.000
C4	0.834	-0.870	0.000
C5	-0.815	2.246	0.000
C6	0.243	-2.276	0.000
H7	0.988	0.778	1.466
H8	-0.256	-0.394	1.935
H9	0.988	0.778	-1.466
H10	-0.256	-0.394	-1.935
H11	-1.643	0.266	0.000
H12	1.924	-0.940	0.000
H13	0.160	2.740	0.000
H14	-0.850	-2.249	0.000
H15	-1.363	2.587	-0.883
H16	-1.363	2.587	0.883
H17	0.561	-2.836	-0.884
H18	0.561	-2.836	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1685	1.5537	1.5563	2.6458	2.5904	1.0927	1.0924	2.7483	3.0960	2.1837	2.2442	2.8772	2.7890	3.5706	2.9864	3.5291	2.9362
C2	2.1685		1.5537	1.5563	2.6458	2.5904	2.7483	3.0960	1.0927	1.0924	2.1837	2.2442	2.8772	2.7890	2.9864	3.5706	2.9362	3.5291
C3	1.5537	1.5537		2.1891	1.5204	3.1409	2.2027	2.2746	2.2027	2.2746	1.0930	3.0750	2.1660	2.9891	2.1712	2.1712	3.8729	3.8729
C4	1.5563	1.5563	2.1891		3.5257	1.5253	2.2118	2.2717	2.2118	2.2717	2.7260	1.0921	3.6730	2.1771	4.1902	4.1902	2.1722	2.1722
C5	2.6458	2.6458	1.5204	3.5257		4.6439	2.7483	3.3199	2.7483	3.3199	2.1457	4.2015	1.0936	4.4949	1.0936	1.0936	5.3380	5.3380
C6	2.5904	2.5904	3.1409	1.5253	4.6439		3.4693	2.7454	3.4693	2.7454	3.1656	2.1479	5.0171	1.0934	5.1966	5.1966	1.0933	1.0933
H7	1.0927	2.7483	2.2027	2.2118	2.7483	3.4693		1.7721	2.9326	3.8065	3.0554	2.4454	2.5853	3.8334	3.7834	3.0222	4.3321	3.6856
H8	1.0924	3.0960	2.2746	2.2717	3.3199	2.7454	1.7721		3.8065	3.8699	2.4706	2.9659	3.7064	2.7460	4.2482	3.3484	3.8180	2.7814
H9	2.7483	1.0927	2.2027	2.2118	2.7483	3.4693	2.9326	3.8065		1.7721	3.0554	2.4454	2.5853	3.8334	3.0222	3.7834	3.6856	4.3321
H10	3.0960	1.0924	2.2746	2.2717	3.3199	2.7454	3.8065	3.8699	1.7721		2.4706	2.9659	3.7064	2.7460	3.3484	4.2482	2.7814	3.8180
H11	2.1837	2.1837	1.0930	2.7260	2.1457	3.1656	3.0554	2.4706	3.0554	2.4706		3.7660	3.0616	2.6374	2.4987	2.4987	3.9065	3.9065
H12	2.2442	2.2442	3.0750	1.0921	4.2015	2.1479	2.4454	2.9659	2.4454	2.9659	3.7660		4.0811	3.0680	4.9010	4.9010	2.4969	2.4969
H13	2.8772	2.8772	2.1660	3.6730	1.0936	5.0171	2.5853	3.7064	2.5853	3.7064	3.0616	4.0811		5.0907	1.7670	1.7670	5.6597	5.6597
H14	2.7890	2.7890	2.9891	2.1771	4.4949	1.0934	3.8334	2.7460	3.8334	2.7460	2.6374	3.0680	5.0907		4.9424	4.9424	1.7653	1.7653
H15	3.5706	2.9864	2.1712	4.1902	1.0936	5.1966	3.7834	4.2482	3.0222	3.3484	2.4987	4.9010	1.7670	4.9424		1.7663	5.7533	6.0185
H16	2.9864	3.5706	2.1712	4.1902	1.0936	5.1966	3.0222	3.3484	3.7834	4.2482	2.4987	4.9010	1.7670	4.9424	1.7663		6.0185	5.7533
H17	3.5291	2.9362	3.8729	2.1722	5.3380	1.0933	4.3321	3.8180	3.6856	2.7814	3.9065	2.4969	5.6597	1.7653	5.7533	6.0185		1.7676
H18	2.9362	3.5291	3.8729	2.1722	5.3380	1.0933	3.6856	2.7814	4.3321	3.8180	3.9065	2.4969	5.6597	1.7653	6.0185	5.7533	1.7676

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	88.508	C1	C3	C5	118.778
C1	C3	H11	109.973	C1	C4	C2	88.322
C1	C4	C6	114.405	C1	C4	H12	114.722
C2	C3	C5	118.778	C2	C3	H11	109.973
C2	C4	C6	114.405	C2	C4	H12	114.722
C3	C1	C4	89.481	C3	C1	H7	111.492
C3	C1	H8	117.485	C3	C2	C4	89.481
C3	C2	H9	111.492	C3	C2	H10	117.485
C3	C5	H13	110.857	C3	C5	H15	111.269
C3	C5	H16	111.269	C4	C1	H7	112.033
C4	C1	H8	117.033	C4	C2	H9	112.033
C4	C2	H10	117.033	C4	C6	H14	111.407
C4	C6	H17	111.029	C4	C6	H18	111.029
C5	C3	H11	109.285	C6	C4	H12	109.173
H7	C1	H8	108.385	H9	C2	H10	108.385
H13	C5	H15	107.781	H13	C5	H16	107.781
H14	C6	H17	107.664	H14	C6	H18	107.664
H15	C5	H16	107.721	H17	C6	H18	107.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.341
3	C	-0.014
4	C	0.039
5	C	-0.374
6	C	-0.401
7	H	0.112
8	H	0.128
9	H	0.112
10	H	0.128
11	H	0.128
12	H	0.141
13	H	0.103
14	H	0.111
15	H	0.116
16	H	0.116
17	H	0.117
18	H	0.117

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

	x	y	z	Total
	-0.015	-0.012	0.000	0.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.020	0.276	0.000
y	0.276	-41.274	0.000
z	0.000	0.000	-40.970

Traceless
	x	y	z
x	1.102	0.276	0.000
y	0.276	-0.778	0.000
z	0.000	0.000	-0.323

Polar
3z²-r²	-0.646
x²-y²	1.253
xy	0.276
xz	0.000
yz	0.000

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

	x	y	z
x	9.594	-0.704	0.000
y	-0.704	11.646	0.000
z	0.000	0.000	10.119

<r²> (average value of r²) Å²

<r²>	193.529
(<r²>)^1/2	13.911

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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