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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.588084
Energy at 298.15K
HF Energy	-235.588084
Nuclear repulsion energy	247.767183

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3022	2985	0.00
2	A_g	2985	2949	0.00
3	A_g	2975	2939	0.00
4	A_g	2953	2917	0.00
5	A_g	1443	1425	0.00
6	A_g	1437	1420	0.00
7	A_g	1355	1339	0.00
8	A_g	1324	1308	0.00
9	A_g	1212	1197	0.00
10	A_g	1094	1081	0.00
11	A_g	925	914	0.00
12	A_g	865	855	0.00
13	A_g	640	633	0.00
14	A_g	303	299	0.00
15	A_u	3024	2988	57.65
16	A_u	2975	2939	79.66
17	A_u	1444	1427	3.85
18	A_u	1418	1400	7.45
19	A_u	1239	1224	0.67
20	A_u	1123	1109	0.35
21	A_u	973	962	3.64
22	A_u	872	861	0.00
23	A_u	252	249	0.04
24	A_u	222	220	0.05
25	B_g	3028	2991	0.00
26	B_g	3023	2986	0.00
27	B_g	1442	1424	0.00
28	B_g	1232	1217	0.00
29	B_g	1191	1176	0.00
30	B_g	1093	1080	0.00
31	B_g	901	890	0.00
32	B_g	775	765	0.00
33	B_g	372	367	0.00
34	B_g	244	241	0.00
35	B_u	3034	2997	103.50
36	B_u	3019	2982	49.76
37	B_u	2974	2938	19.59
38	B_u	2952	2917	62.38
39	B_u	1443	1426	13.34
40	B_u	1357	1341	7.89
41	B_u	1303	1288	10.59
42	B_u	1232	1217	2.37
43	B_u	1158	1144	0.34
44	B_u	1020	1008	1.39
45	B_u	872	862	2.35
46	B_u	772	763	1.72
47	B_u	413	408	0.12
48	B_u	77i	76i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35423.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34994.7 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 PBEPBE/Def2TZVPP

A	B	C
0.27396	0.07517	0.06707

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

Geometric Data calculated at PBEPBE/Def2TZVPP

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	1.109	0.000
C4	0.000	-1.109	0.000
C5	1.194	2.049	0.000
C6	-1.194	-2.049	0.000
H7	0.892	0.016	1.741
H8	-0.892	-0.016	1.741
H9	0.892	0.016	-1.741
H10	-0.892	-0.016	-1.741
H11	-0.930	1.699	0.000
H12	0.930	-1.699	0.000
H13	2.139	1.483	0.000
H14	-2.139	-1.483	0.000
H15	1.199	2.700	-0.889
H16	1.199	2.700	0.889
H17	-1.199	-2.700	-0.889
H18	-1.199	-2.700	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		2.1949	1.5603	1.5603	2.6136	2.6136	1.0997	1.0997	2.9751	2.9751	2.2260	2.2260	2.8251	2.8251	3.5601	2.9618	3.5601	2.9618
C2	2.1949		1.5603	1.5603	2.6136	2.6136	2.9751	2.9751	1.0997	1.0997	2.2260	2.2260	2.8251	2.8251	2.9618	3.5601	2.9618	3.5601
C3	1.5603	1.5603		2.2183	1.5200	3.3768	2.2409	2.2562	2.2409	2.2562	1.1011	2.9580	2.1718	3.3612	2.1815	2.1815	4.0913	4.0913
C4	1.5603	1.5603	2.2183		3.3768	1.5200	2.2562	2.2409	2.2562	2.2409	2.9580	1.1011	3.3612	2.1718	4.0913	4.0913	2.1815	2.1815
C5	2.6136	2.6136	1.5200	3.3768		4.7440	2.6942	3.4126	2.6942	3.4126	2.1531	3.7574	1.1016	4.8572	1.1018	1.1018	5.3922	5.3922
C6	2.6136	2.6136	3.3768	1.5200	4.7440		3.4126	2.6942	3.4126	2.6942	3.7574	2.1531	4.8572	1.1016	5.3922	5.3922	1.1018	1.1018
H7	1.0997	2.9751	2.2409	2.2562	2.6942	3.4126		1.7836	3.4817	3.9120	3.0303	2.4436	2.5964	3.8032	3.7707	2.8333	4.3199	3.5315
H8	1.0997	2.9751	2.2562	2.2409	3.4126	2.6942	1.7836		3.9120	3.4817	2.4436	3.0303	3.8032	2.5964	4.3199	3.5315	3.7707	2.8333
H9	2.9751	1.0997	2.2409	2.2562	2.6942	3.4126	3.4817	3.9120		1.7836	3.0303	2.4436	2.5964	3.8032	2.8333	3.7707	3.5315	4.3199
H10	2.9751	1.0997	2.2562	2.2409	3.4126	2.6942	3.9120	3.4817	1.7836		2.4436	3.0303	3.8032	2.5964	3.5315	4.3199	2.8333	3.7707
H11	2.2260	2.2260	1.1011	2.9580	2.1531	3.7574	3.0303	2.4436	3.0303	2.4436		3.8734	3.0769	3.4041	2.5150	2.5150	4.4960	4.4960
H12	2.2260	2.2260	2.9580	1.1011	3.7574	2.1531	2.4436	3.0303	2.4436	3.0303	3.8734		3.4041	3.0769	4.4960	4.4960	2.5150	2.5150
H13	2.8251	2.8251	2.1718	3.3612	1.1016	4.8572	2.5964	3.8032	2.5964	3.8032	3.0769	3.4041		5.2065	1.7765	1.7765	5.4254	5.4254
H14	2.8251	2.8251	3.3612	2.1718	4.8572	1.1016	3.8032	2.5964	3.8032	2.5964	3.4041	3.0769	5.2065		5.4254	5.4254	1.7765	1.7765
H15	3.5601	2.9618	2.1815	4.0913	1.1018	5.3922	3.7707	4.3199	2.8333	3.5315	2.5150	4.4960	1.7765	5.4254		1.7779	5.9088	6.1705
H16	2.9618	3.5601	2.1815	4.0913	1.1018	5.3922	2.8333	3.5315	3.7707	4.3199	2.5150	4.4960	1.7765	5.4254	1.7779		6.1705	5.9088
H17	3.5601	2.9618	4.0913	2.1815	5.3922	1.1018	4.3199	3.7707	3.5315	2.8333	4.4960	2.5150	5.4254	1.7765	5.9088	6.1705		1.7779
H18	2.9618	3.5601	4.0913	2.1815	5.3922	1.1018	3.5315	2.8333	4.3199	3.7707	4.4960	2.5150	5.4254	1.7765	6.1705	5.9088	1.7779

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	89.391	C1	C3	C5	116.082
C1	C3	H11	112.374	C1	C4	C2	89.391
C1	C4	C6	116.082	C1	C4	H12	112.374
C2	C3	C5	116.082	C2	C3	H11	112.374
C2	C4	C6	116.082	C2	C4	H12	112.374
C3	C1	C4	90.609	C3	C1	H7	113.671
C3	C1	H8	114.933	C3	C2	C4	90.609
C3	C2	H9	113.671	C3	C2	H10	114.933
C3	C5	H13	110.869	C3	C5	H15	111.629
C3	C5	H16	111.629	C4	C1	H7	114.933
C4	C1	H8	113.671	C4	C2	H9	114.933
C4	C2	H10	113.671	C4	C6	H14	110.869
C4	C6	H17	111.629	C4	C6	H18	111.629
C5	C3	H11	109.417	C6	C4	H12	109.417
H7	C1	H8	108.381	H9	C2	H10	108.381
H13	C5	H15	107.464	H13	C5	H16	107.464
H14	C6	H17	107.464	H14	C6	H18	107.464
H15	C5	H16	107.573	H17	C6	H18	107.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.154
3	C	0.083
4	C	0.083
5	C	-0.277
6	C	-0.277
7	H	0.047
8	H	0.047
9	H	0.047
10	H	0.047
11	H	0.033
12	H	0.033
13	H	0.070
14	H	0.070
15	H	0.075
16	H	0.075
17	H	0.075
18	H	0.075

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	-40.266	-0.702	0.000
y	-0.702	-40.925	0.000
z	0.000	0.000	-40.996

Traceless
	x	y	z
x	0.695	-0.702	0.000
y	-0.702	-0.294	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.801
x²-y²	0.659
xy	-0.702
xz	0.000
yz	0.000

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

	x	y	z
x	10.325	1.213	0.000
y	1.213	12.068	0.000
z	0.000	0.000	10.617

<r²> (average value of r²) Å²

<r²>	196.647
(<r²>)^1/2	14.023

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-235.589279
Energy at 298.15K	-235.602442
HF Energy	-235.589279
Nuclear repulsion energy	248.796800

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	2994	105.52
2	A'	3023	2987	14.52
3	A'	3020	2984	28.00
4	A'	2984	2948	17.47
5	A'	2973	2937	8.71
6	A'	2968	2932	8.11
7	A'	2954	2919	26.50
8	A'	2954	2918	34.51
9	A'	1449	1432	10.36
10	A'	1444	1427	3.23
11	A'	1437	1420	1.10
12	A'	1359	1342	7.92
13	A'	1355	1339	2.07
14	A'	1333	1317	0.39
15	A'	1312	1296	10.30
16	A'	1228	1213	4.59
17	A'	1212	1197	0.39
18	A'	1162	1147	0.26
19	A'	1109	1095	0.37
20	A'	1022	1009	0.94
21	A'	931	920	1.11
22	A'	916	905	0.69
23	A'	844	834	0.85
24	A'	785	775	1.01
25	A'	626	619	1.68
26	A'	412	407	0.09
27	A'	315	311	0.12
28	A'	87	86	0.01
29	A"	3027	2990	33.71
30	A"	3024	2987	15.53
31	A"	3022	2986	17.57
32	A"	2969	2933	77.10
33	A"	1445	1428	4.44
34	A"	1443	1425	0.86
35	A"	1416	1399	4.93
36	A"	1241	1226	0.23
37	A"	1227	1212	0.00
38	A"	1180	1165	0.06
39	A"	1105	1091	0.47
40	A"	1092	1079	0.01
41	A"	963	951	3.34
42	A"	886	875	0.00
43	A"	877	866	0.01
44	A"	781	771	0.17
45	A"	364	360	0.00
46	A"	253	249	0.08
47	A"	245	242	0.01
48	A"	229	226	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35514.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 35085.1 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 PBEPBE/Def2TZVPP

A	B	C
0.25888	0.07663	0.06986

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.253	0.081	1.083
C2	0.253	0.081	-1.083
C3	-0.659	0.722	0.000
C4	0.852	-0.864	0.000
C5	-0.855	2.231	0.000
C6	0.253	-2.267	0.000
H7	0.995	0.805	1.448
H8	-0.230	-0.390	1.952
H9	0.995	0.805	-1.448
H10	-0.230	-0.390	-1.952
H11	-1.641	0.224	0.000
H12	1.950	-0.937	0.000
H13	0.116	2.747	0.000
H14	-0.847	-2.233	0.000
H15	-1.413	2.564	-0.888
H16	-1.413	2.564	0.888
H17	0.569	-2.832	-0.889
H18	0.569	-2.832	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		2.1666	1.5548	1.5572	2.6501	2.5853	1.0996	1.1000	2.7358	3.1095	2.1862	2.2559	2.8811	2.7816	3.5817	2.9965	3.5319	2.9363
C2	2.1666		1.5548	1.5572	2.6501	2.5853	2.7358	3.1095	1.0996	1.1000	2.1862	2.2559	2.8811	2.7816	2.9965	3.5817	2.9363	3.5319
C3	1.5548	1.5548		2.1909	1.5211	3.1249	2.2006	2.2874	2.2006	2.2874	1.1002	3.0922	2.1684	2.9611	2.1794	2.1794	3.8640	3.8640
C4	1.5572	1.5572	2.1909		3.5342	1.5254	2.2145	2.2818	2.2145	2.2818	2.7198	1.1002	3.6850	2.1821	4.2035	4.2035	2.1782	2.1782
C5	2.6501	2.6501	1.5211	3.5342		4.6317	2.7484	3.3271	2.7484	3.3271	2.1544	4.2312	1.1006	4.4636	1.1004	1.1004	5.3336	5.3336
C6	2.5853	2.5853	3.1249	1.5254	4.6317		3.4764	2.7506	3.4764	2.7506	3.1288	2.1557	5.0154	1.1004	5.1865	5.1865	1.0999	1.0999
H7	1.0996	2.7358	2.2006	2.2145	2.7484	3.4764		1.7845	2.8965	3.8070	3.0631	2.4586	2.5768	3.8371	3.7882	3.0339	4.3446	3.7048
H8	1.1000	3.1095	2.2874	2.2818	3.3271	2.7506	1.7845		3.8070	3.9044	2.4855	2.9770	3.7111	2.7547	4.2655	3.3553	3.8306	2.7805
H9	2.7358	1.0996	2.2006	2.2145	2.7484	3.4764	2.8965	3.8070		1.7845	3.0631	2.4586	2.5768	3.8371	3.0339	3.7882	3.7048	4.3446
H10	3.1095	1.1000	2.2874	2.2818	3.3271	2.7506	3.8070	3.9044	1.7845		2.4855	2.9770	3.7111	2.7547	3.3553	4.2655	2.7805	3.8306
H11	2.1862	2.1862	1.1002	2.7198	2.1544	3.1288	3.0631	2.4855	3.0631	2.4855		3.7735	3.0743	2.5823	2.5133	2.5133	3.8745	3.8745
H12	2.2559	2.2559	3.0922	1.1002	4.2312	2.1557	2.4586	2.9770	2.4586	2.9770	3.7735		4.1151	3.0825	4.9350	4.9350	2.5078	2.5078
H13	2.8811	2.8811	2.1684	3.6850	1.1006	5.0154	2.5768	3.7111	2.5768	3.7111	3.0743	4.1151		5.0724	1.7777	1.7777	5.6675	5.6675
H14	2.7816	2.7816	2.9611	2.1821	4.4636	1.1004	3.8371	2.7547	3.8371	2.7547	2.5823	3.0825	5.0724		4.9115	4.9115	1.7757	1.7757
H15	3.5817	2.9965	2.1794	4.2035	1.1004	5.1865	3.7882	4.2655	3.0339	3.3553	2.5133	4.9350	1.7777	4.9115		1.7766	5.7484	6.0170
H16	2.9965	3.5817	2.1794	4.2035	1.1004	5.1865	3.0339	3.3553	3.7882	4.2655	2.5133	4.9350	1.7777	4.9115	1.7766		6.0170	5.7484
H17	3.5319	2.9363	3.8640	2.1782	5.3336	1.0999	4.3446	3.8306	3.7048	2.7805	3.8745	2.5078	5.6675	1.7757	5.7484	6.0170		1.7781
H18	2.9363	3.5319	3.8640	2.1782	5.3336	1.0999	3.7048	2.7805	4.3446	3.8306	3.8745	2.5078	5.6675	1.7757	6.0170	5.7484	1.7781

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	88.334	C1	C3	C5	118.988
C1	C3	H11	109.675	C1	C4	C2	88.163
C1	C4	C6	114.001	C1	C4	H12	115.107
C2	C3	C5	118.988	C2	C3	H11	109.675
C2	C4	C6	114.001	C2	C4	H12	115.107
C3	C1	C4	89.501	C3	C1	H7	110.833
C3	C1	H8	117.982	C3	C2	C4	89.501
C3	C2	H9	110.833	C3	C2	H10	117.982
C3	C5	H13	110.586	C3	C5	H15	111.468
C3	C5	H16	111.468	C4	C1	H7	111.769
C4	C1	H8	117.309	C4	C2	H9	111.769
C4	C2	H10	117.309	C4	C6	H14	111.383
C4	C6	H17	111.103	C4	C6	H18	111.103
C5	C3	H11	109.504	C6	C4	H12	109.308
H7	C1	H8	108.442	H9	C2	H10	108.442
H13	C5	H15	107.742	H13	C5	H16	107.742
H14	C6	H17	107.607	H14	C6	H18	107.607
H15	C5	H16	107.662	H17	C6	H18	107.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.159
3	C	0.082
4	C	0.084
5	C	-0.270
6	C	-0.280
7	H	0.041
8	H	0.056
9	H	0.041
10	H	0.056
11	H	0.033
12	H	0.040
13	H	0.063
14	H	0.072
15	H	0.075
16	H	0.075
17	H	0.075
18	H	0.075

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

	x	y	z	Total
	-0.019	-0.012	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.002	0.306	0.000
y	0.306	-41.228	0.000
z	0.000	0.000	-40.949

Traceless
	x	y	z
x	1.087	0.306	0.000
y	0.306	-0.752	0.000
z	0.000	0.000	-0.334

Polar
3z²-r²	-0.669
x²-y²	1.226
xy	0.306
xz	0.000
yz	0.000

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

	x	y	z
x	10.073	-0.791	0.000
y	-0.791	12.394	0.000
z	0.000	0.000	10.598

<r²> (average value of r²) Å²

<r²>	193.314
(<r²>)^1/2	13.904

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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