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 M06-2X/3-21G*

	hartrees
Energy at 0K	-234.439532
Energy at 298.15K
HF Energy	-234.439532
Nuclear repulsion energy	247.817589

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3013	0.00
2	A_g	3157	2990	0.00
3	A_g	3144	2978	0.00
4	A_g	3092	2928	0.00
5	A_g	1570	1487	0.00
6	A_g	1550	1468	0.00
7	A_g	1469	1391	0.00
8	A_g	1400	1326	0.00
9	A_g	1298	1229	0.00
10	A_g	1120	1061	0.00
11	A_g	1013	960	0.00
12	A_g	896	849	0.00
13	A_g	702	665	0.00
14	A_g	311	295	0.00
15	A_u	3159	2992	40.98
16	A_u	3140	2974	37.52
17	A_u	1574	1491	4.48
18	A_u	1534	1453	11.15
19	A_u	1321	1252	0.17
20	A_u	1201	1138	1.06
21	A_u	1058	1002	7.63
22	A_u	894	846	0.06
23	A_u	324	306	0.02
24	A_u	263	249	0.35
25	B_g	3199	3030	0.00
26	B_g	3159	2992	0.00
27	B_g	1572	1489	0.00
28	B_g	1325	1255	0.00
29	B_g	1277	1210	0.00
30	B_g	1164	1102	0.00
31	B_g	927	878	0.00
32	B_g	835	791	0.00
33	B_g	418	396	0.00
34	B_g	318	301	0.00
35	B_u	3207	3037	51.66
36	B_u	3174	3006	49.82
37	B_u	3154	2987	3.10
38	B_u	3091	2928	38.85
39	B_u	1570	1487	18.33
40	B_u	1472	1394	16.14
41	B_u	1377	1304	5.61
42	B_u	1316	1246	6.63
43	B_u	1222	1158	0.97
44	B_u	1056	1001	1.58
45	B_u	937	888	5.81
46	B_u	795	753	2.48
47	B_u	458	434	0.36
48	B_u	48i	45i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37670.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35681.5 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 M06-2X/3-21G*

A	B	C
0.26648	0.07635	0.06810

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.111
C3	0.000	1.115	0.000
C4	0.000	-1.115	0.000
C5	1.255	1.987	0.000
C6	-1.255	-1.987	0.000
H7	0.894	0.017	1.740
H8	-0.894	-0.017	1.740
H9	0.894	0.017	-1.740
H10	-0.894	-0.017	-1.740
H11	-0.904	1.728	0.000
H12	0.904	-1.728	0.000
H13	2.149	1.353	0.000
H14	-2.149	-1.353	0.000
H15	1.287	2.627	-0.889
H16	1.287	2.627	0.889
H17	-1.287	-2.627	-0.889
H18	-1.287	-2.627	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2222	1.5738	1.5738	2.5997	2.5997	1.0932	1.0932	2.9879	2.9879	2.2448	2.2448	2.7722	2.7722	3.5435	2.9334	3.5435	2.9334
C2	2.2222		1.5738	1.5738	2.5997	2.5997	2.9879	2.9879	1.0932	1.0932	2.2448	2.2448	2.7722	2.7722	2.9334	3.5435	2.9334	3.5435
C3	1.5738	1.5738		2.2293	1.5285	3.3461	2.2431	2.2598	2.2431	2.2598	1.0926	2.9833	2.1625	3.2725	2.1755	2.1755	4.0552	4.0552
C4	1.5738	1.5738	2.2293		3.3461	1.5285	2.2598	2.2431	2.2598	2.2431	2.9833	1.0926	3.2725	2.1625	4.0552	4.0552	2.1755	2.1755
C5	2.5997	2.5997	1.5285	3.3461		4.7006	2.6532	3.4150	2.6532	3.4150	2.1744	3.7322	1.0964	4.7693	1.0958	1.0958	5.3423	5.3423
C6	2.5997	2.5997	3.3461	1.5285	4.7006		3.4150	2.6532	3.4150	2.6532	3.7322	2.1744	4.7693	1.0964	5.3423	5.3423	1.0958	1.0958
H7	1.0932	2.9879	2.2431	2.2598	2.6532	3.4150		1.7886	3.4796	3.9124	3.0314	2.4644	2.5274	3.7638	3.7252	2.7730	4.3193	3.5311
H8	1.0932	2.9879	2.2598	2.2431	3.4150	2.6532	1.7886		3.9124	3.4796	2.4644	3.0314	3.7638	2.5274	4.3193	3.5311	3.7252	2.7730
H9	2.9879	1.0932	2.2431	2.2598	2.6532	3.4150	3.4796	3.9124		1.7886	3.0314	2.4644	2.5274	3.7638	2.7730	3.7252	3.5311	4.3193
H10	2.9879	1.0932	2.2598	2.2431	3.4150	2.6532	3.9124	3.4796	1.7886		2.4644	3.0314	3.7638	2.5274	3.5311	4.3193	2.7730	3.7252
H11	2.2448	2.2448	1.0926	2.9833	2.1744	3.7322	3.0314	2.4644	3.0314	2.4644		3.9011	3.0763	3.3236	2.5291	2.5291	4.4616	4.4616
H12	2.2448	2.2448	2.9833	1.0926	3.7322	2.1744	2.4644	3.0314	2.4644	3.0314	3.9011		3.3236	3.0763	4.4616	4.4616	2.5291	2.5291
H13	2.7722	2.7722	2.1625	3.2725	1.0964	4.7693	2.5274	3.7638	2.5274	3.7638	3.0763	3.3236		5.0795	1.7770	1.7770	5.3325	5.3325
H14	2.7722	2.7722	3.2725	2.1625	4.7693	1.0964	3.7638	2.5274	3.7638	2.5274	3.3236	3.0763	5.0795		5.3325	5.3325	1.7770	1.7770
H15	3.5435	2.9334	2.1755	4.0552	1.0958	5.3423	3.7252	4.3193	2.7730	3.5311	2.5291	4.4616	1.7770	5.3325		1.7782	5.8500	6.1143
H16	2.9334	3.5435	2.1755	4.0552	1.0958	5.3423	2.7730	3.5311	3.7252	4.3193	2.5291	4.4616	1.7770	5.3325	1.7782		6.1143	5.8500
H17	3.5435	2.9334	4.0552	2.1755	5.3423	1.0958	4.3193	3.7252	3.5311	2.7730	4.4616	2.5291	5.3325	1.7770	5.8500	6.1143		1.7782
H18	2.9334	3.5435	4.0552	2.1755	5.3423	1.0958	3.5311	2.7730	4.3193	3.7252	4.4616	2.5291	5.3325	1.7770	6.1143	5.8500	1.7782

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	89.816	C1	C3	C5	113.847
C1	C3	H11	113.444	C1	C4	C2	89.816
C1	C4	C6	113.847	C1	C4	H12	113.444
C2	C3	C5	113.847	C2	C3	H11	113.444
C2	C4	C6	113.847	C2	C4	H12	113.444
C3	C1	C4	90.184	C3	C1	H7	113.272
C3	C1	H8	114.643	C3	C2	C4	90.184
C3	C2	H9	113.272	C3	C2	H10	114.643
C3	C5	H13	109.850	C3	C5	H15	110.911
C3	C5	H16	110.911	C4	C1	H7	114.643
C4	C1	H8	113.272	C4	C2	H9	114.643
C4	C2	H10	113.272	C4	C6	H14	109.850
C4	C6	H17	110.911	C4	C6	H18	110.911
C5	C3	H11	111.013	C6	C4	H12	111.013
H7	C1	H8	109.782	H9	C2	H10	109.782
H13	C5	H15	108.309	H13	C5	H16	108.309
H14	C6	H17	108.309	H14	C6	H18	108.309
H15	C5	H16	108.470	H17	C6	H18	108.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.341
3	C	-0.283
4	C	-0.283
5	C	-0.540
6	C	-0.540
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195
11	H	0.199
12	H	0.199
13	H	0.186
14	H	0.186
15	H	0.194
16	H	0.194
17	H	0.194
18	H	0.194

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	-39.610	-0.408	0.000
y	-0.408	-40.359	0.000
z	0.000	0.000	-40.299

Traceless
	x	y	z
x	0.719	-0.408	0.000
y	-0.408	-0.404	0.000
z	0.000	0.000	-0.315

Polar
3z²-r²	-0.630
x²-y²	0.749
xy	-0.408
xz	0.000
yz	0.000

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

	x	y	z
x	8.069	0.781	0.000
y	0.781	9.150	0.000
z	0.000	0.000	8.239

<r²> (average value of r²) Å²

<r²>	194.252
(<r²>)^1/2	13.937

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-234.440964
Energy at 298.15K	-234.454497
HF Energy	-234.440964
Nuclear repulsion energy	248.803397

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2995	27.33
2	A'	3133	2968	36.06
3	A'	3111	2947	21.90
4	A'	3107	2943	13.36
5	A'	3094	2930	5.13
6	A'	3071	2909	12.96
7	A'	3062	2900	6.95
8	A'	3037	2877	13.91
9	A'	1573	1490	10.12
10	A'	1565	1483	8.26
11	A'	1535	1454	1.06
12	A'	1468	1391	16.08
13	A'	1463	1386	2.81
14	A'	1397	1323	0.05
15	A'	1373	1301	5.83
16	A'	1308	1239	9.14
17	A'	1278	1211	1.27
18	A'	1222	1158	0.80
19	A'	1135	1075	0.17
20	A'	1063	1007	0.56
21	A'	1000	947	1.67
22	A'	966	915	3.14
23	A'	879	833	1.87
24	A'	815	772	1.77
25	A'	668	633	1.90
26	A'	435	412	0.23
27	A'	331	313	0.11
28	A'	103	98	0.02
29	A"	3159	2992	14.53
30	A"	3152	2985	12.84
31	A"	3132	2966	16.89
32	A"	3094	2930	32.91
33	A"	1564	1481	2.83
34	A"	1556	1473	3.28
35	A"	1517	1436	7.84
36	A"	1302	1234	0.03
37	A"	1297	1228	0.16
38	A"	1254	1188	0.09
39	A"	1173	1111	1.32
40	A"	1158	1097	0.16
41	A"	1035	980	7.38
42	A"	914	866	0.07
43	A"	898	850	0.12
44	A"	819	776	0.50
45	A"	394	373	0.01
46	A"	291	276	0.09
47	A"	272	258	0.37
48	A"	234	222	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37283.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35315.2 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 M06-2X/3-21G*

A	B	C
0.25196	0.07776	0.07090

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.088	1.097
C2	0.263	0.088	-1.097
C3	-0.692	0.683	0.000
C4	0.900	-0.840	0.000
C5	-0.890	2.195	0.000
C6	0.263	-2.232	0.000
H7	0.967	0.848	1.449
H8	-0.203	-0.418	1.946
H9	0.967	0.848	-1.449
H10	-0.203	-0.418	-1.946
H11	-1.652	0.159	0.000
H12	1.990	-0.901	0.000
H13	0.083	2.700	0.000
H14	-0.830	-2.147	0.000
H15	-1.445	2.517	-0.888
H16	-1.445	2.517	0.888
H17	0.562	-2.799	-0.889
H18	0.562	-2.799	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1946	1.5721	1.5713	2.6416	2.5663	1.0944	1.0923	2.7488	3.1200	2.2090	2.2719	2.8387	2.7186	3.5730	2.9778	3.5166	2.9094
C2	2.1946		1.5721	1.5713	2.6416	2.5663	2.7488	3.1200	1.0944	1.0923	2.2090	2.2719	2.8387	2.7186	2.9778	3.5730	2.9094	3.5166
C3	1.5721	1.5721		2.2029	1.5254	3.0678	2.2090	2.2886	2.2090	2.2886	1.0939	3.1147	2.1603	2.8329	2.1729	2.1729	3.8060	3.8060
C4	1.5713	1.5713	2.2029		3.5237	1.5310	2.2255	2.2762	2.2255	2.2762	2.7407	1.0918	3.6323	2.1676	4.1904	4.1904	2.1778	2.1778
C5	2.6416	2.6416	1.5254	3.5237		4.5755	2.7137	3.3298	2.7137	3.3298	2.1741	4.2288	1.0960	4.3424	1.0958	1.0958	5.2766	5.2766
C6	2.5663	2.5663	3.0678	1.5310	4.5755		3.4762	2.7013	3.4762	2.7013	3.0643	2.1801	4.9351	1.0964	5.1252	5.1252	1.0956	1.0956
H7	1.0944	2.7488	2.2090	2.2255	2.7137	3.4762		1.7944	2.8972	3.8073	3.0719	2.4907	2.5115	3.7812	3.7508	2.9869	4.3510	3.7122
H8	1.0923	3.1200	2.2886	2.2762	3.3298	2.7013	1.7944		3.8073	3.8920	2.4942	2.9713	3.6858	2.6775	4.2651	3.3581	3.7805	2.7153
H9	2.7488	1.0944	2.2090	2.2255	2.7137	3.4762	2.8972	3.8073		1.7944	3.0719	2.4907	2.5115	3.7812	2.9869	3.7508	3.7122	4.3510
H10	3.1200	1.0923	2.2886	2.2762	3.3298	2.7013	3.8073	3.8920	1.7944		2.4942	2.9713	3.6858	2.6775	3.3581	4.2651	2.7153	3.7805
H11	2.2090	2.2090	1.0939	2.7407	2.1741	3.0643	3.0719	2.4942	3.0719	2.4942		3.7934	3.0764	2.4483	2.5283	2.5283	3.8004	3.8004
H12	2.2719	2.2719	3.1147	1.0918	4.2288	2.1801	2.4907	2.9713	2.4907	2.9713	3.7934		4.0743	3.0824	4.9269	4.9269	2.5362	2.5362
H13	2.8387	2.8387	2.1603	3.6323	1.0960	4.9351	2.5115	3.6858	2.5115	3.6858	3.0764	4.0743		4.9313	1.7771	1.7771	5.5904	5.5904
H14	2.7186	2.7186	2.8329	2.1676	4.3424	1.0964	3.7812	2.6775	3.7812	2.6775	2.4483	3.0824	4.9313		4.7875	4.7875	1.7752	1.7752
H15	3.5730	2.9778	2.1729	4.1904	1.0958	5.1252	3.7508	4.2651	2.9869	3.3581	2.5283	4.9269	1.7771	4.7875		1.7765	5.6825	5.9539
H16	2.9778	3.5730	2.1729	4.1904	1.0958	5.1252	2.9869	3.3581	3.7508	4.2651	2.5283	4.9269	1.7771	4.7875	1.7765		5.9539	5.6825
H17	3.5166	2.9094	3.8060	2.1778	5.2766	1.0956	4.3510	3.7805	3.7122	2.7153	3.8004	2.5362	5.5904	1.7752	5.6825	5.9539		1.7779
H18	2.9094	3.5166	3.8060	2.1778	5.2766	1.0956	3.7122	2.7153	4.3510	3.7805	3.8004	2.5362	5.5904	1.7752	5.9539	5.6825	1.7779

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	88.530	C1	C3	C5	117.032
C1	C3	H11	110.627	C1	C4	C2	88.585
C1	C4	C6	111.623	C1	C4	H12	115.938
C2	C3	C5	117.032	C2	C3	H11	110.627
C2	C4	C6	111.623	C2	C4	H12	115.938
C3	C1	C4	88.982	C3	C1	H7	110.598
C3	C1	H8	117.259	C3	C2	C4	88.982
C3	C2	H9	110.598	C3	C2	H10	117.259
C3	C5	H13	109.915	C3	C5	H15	110.922
C3	C5	H16	110.922	C4	C1	H7	111.959
C4	C1	H8	116.262	C4	C2	H9	111.959
C4	C2	H10	116.262	C4	C6	H14	110.080
C4	C6	H17	110.938	C4	C6	H18	110.938
C5	C3	H11	111.138	C6	C4	H12	111.347
H7	C1	H8	110.287	H9	C2	H10	110.287
H13	C5	H15	108.345	H13	C5	H16	108.345
H14	C6	H17	108.164	H14	C6	H18	108.164
H15	C5	H16	108.308	H17	C6	H18	108.463

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.340
3	C	-0.263
4	C	-0.291
5	C	-0.554
6	C	-0.537
7	H	0.197
8	H	0.190
9	H	0.197
10	H	0.190
11	H	0.203
12	H	0.195
13	H	0.187
14	H	0.189
15	H	0.195
16	H	0.195
17	H	0.194
18	H	0.194

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

	x	y	z	Total
	-0.037	0.019	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.695	0.359	0.000
y	0.359	-40.278	0.000
z	0.000	0.000	-40.316

Traceless
	x	y	z
x	0.602	0.359	0.000
y	0.359	-0.272	0.000
z	0.000	0.000	-0.330

Polar
3z²-r²	-0.660
x²-y²	0.583
xy	0.359
xz	0.000
yz	0.000

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

	x	y	z
x	7.942	-0.580	0.000
y	-0.580	9.375	0.000
z	0.000	0.000	8.251

<r²> (average value of r²) Å²

<r²>	191.107
(<r²>)^1/2	13.824

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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