All results from a given calculation for C₆H₁₂ (cis-1,2-dimethylcyclobutane)

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-234.501537
Energy at 298.15K
HF Energy	-234.501537
Nuclear repulsion energy	251.173256

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3192	3025	45.05
2	A'	3160	2995	44.50
3	A'	3145	2981	20.53
4	A'	3131	2968	4.45
5	A'	3123	2960	31.10
6	A'	3077	2916	29.88
7	A'	1577	1495	19.05
8	A'	1575	1493	3.17
9	A'	1551	1470	6.24
10	A'	1475	1398	19.57
11	A'	1390	1317	0.88
12	A'	1315	1246	1.66
13	A'	1281	1214	3.68
14	A'	1218	1154	4.43
15	A'	1135	1075	1.01
16	A'	1072	1016	2.57
17	A'	1026	973	2.93
18	A'	953	903	0.95
19	A'	912	865	0.60
20	A'	775	735	1.08
21	A'	751	712	3.03
22	A'	375	355	0.56
23	A'	293	277	0.03
24	A'	246	233	0.04
25	A"	3171	3005	1.95
26	A"	3149	2985	18.84
27	A"	3140	2976	28.03
28	A"	3116	2953	30.82
29	A"	3113	2951	0.14
30	A"	3072	2911	9.67
31	A"	1559	1478	11.65
32	A"	1556	1474	0.99
33	A"	1529	1449	5.45
34	A"	1461	1385	4.85
35	A"	1392	1319	1.06
36	A"	1317	1248	0.02
37	A"	1310	1242	2.51
38	A"	1278	1212	0.75
39	A"	1204	1141	1.14
40	A"	1147	1087	6.28
41	A"	1049	995	3.91
42	A"	928	880	0.56
43	A"	869	824	0.03
44	A"	709	672	1.33
45	A"	475	450	2.02
46	A"	356	337	0.18
47	A"	232	220	0.01
48	A"	90i	85i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37394.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35442.3 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 wB97X-D/3-21G*

A	B	C
0.13627	0.12829	0.07879

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.525	-0.037	0.793
C2	0.525	-0.037	-0.793
C3	-0.216	1.346	0.783
C4	-0.216	1.346	-0.783
C5	-0.216	-1.167	1.498
C6	-0.216	-1.167	-1.498
H7	1.540	0.044	1.194
H8	1.540	0.044	-1.194
H9	-1.211	1.307	1.236
H10	-1.211	1.307	-1.236
H11	0.347	2.166	1.234
H12	0.347	2.166	-1.234
H13	-1.263	-1.218	1.180
H14	-1.263	-1.218	-1.180
H15	0.242	-2.142	1.298
H16	-0.209	-1.011	2.583
H17	0.242	-2.142	-1.298
H18	-0.209	-1.011	-2.583

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5856	1.5695	2.2241	1.5241	2.6595	1.0948	2.2330	2.2395	2.9890	2.2537	2.9988	2.1774	2.9128	2.1830	2.1663	2.9802	3.5893
C2	1.5856		2.2241	1.5695	2.6595	1.5241	2.2330	1.0948	2.9890	2.2395	2.9988	2.2537	2.9128	2.1774	2.9802	3.5893	2.1830	2.1663
C3	1.5695	2.2241		1.5662	2.6124	3.3937	2.2253	2.9485	1.0930	2.2507	1.0922	2.2492	2.7974	3.3946	3.5555	2.9660	4.0875	4.1094
C4	2.2241	1.5695	1.5662		3.3937	2.6124	2.9485	2.2253	2.2507	1.0930	2.2492	1.0922	3.3946	2.7974	4.0875	4.1094	3.5555	2.9660
C5	1.5241	2.6595	2.6124	3.3937		2.9958	2.1548	3.4350	2.6787	3.8183	3.3901	4.3459	1.0949	2.8760	1.0961	1.0959	2.9965	4.0836
C6	2.6595	1.5241	3.3937	2.6124	2.9958		3.4350	2.1548	3.8183	2.6787	4.3459	3.3901	2.8760	1.0949	2.9965	4.0836	1.0961	1.0959
H7	1.0948	2.2330	2.2253	2.9485	2.1548	3.4350		2.3887	3.0275	3.8819	2.4350	3.4388	3.0741	3.8845	2.5440	2.4703	3.5600	4.2944
H8	2.2330	1.0948	2.9485	2.2253	3.4350	2.1548	2.3887		3.8819	3.0275	3.4388	2.4350	3.8845	3.0741	3.5600	4.2944	2.5440	2.4703
H9	2.2395	2.9890	1.0930	2.2507	2.6787	3.8183	3.0275	3.8819		2.4715	1.7789	3.0437	2.5256	3.4948	3.7429	2.8621	4.5194	4.5780
H10	2.9890	2.2395	2.2507	1.0930	3.8183	2.6787	3.8819	3.0275	2.4715		3.0437	1.7789	3.4948	2.5256	4.5194	4.5780	3.7429	2.8621
H11	2.2537	2.9988	1.0922	2.2492	3.3901	4.3459	2.4350	3.4388	1.7789	3.0437		2.4682	3.7474	4.4576	4.3095	3.4963	4.9979	4.9973
H12	2.9988	2.2537	2.2492	1.0922	4.3459	3.3901	3.4388	2.4350	3.0437	1.7789	2.4682		4.4576	3.7474	4.9979	4.9973	4.3095	3.4963
H13	2.1774	2.9128	2.7974	3.3946	1.0949	2.8760	3.0741	3.8845	2.5256	3.4948	3.7474	4.4576		2.3609	1.7704	1.7662	3.0436	3.9134
H14	2.9128	2.1774	3.3946	2.7974	2.8760	1.0949	3.8845	3.0741	3.4948	2.5256	4.4576	3.7474	2.3609		3.0436	3.9134	1.7704	1.7662
H15	2.1830	2.9802	3.5555	4.0875	1.0961	2.9965	2.5440	3.5600	3.7429	4.5194	4.3095	4.9979	1.7704	3.0436		1.7698	2.5962	4.0673
H16	2.1663	3.5893	2.9660	4.1094	1.0959	4.0836	2.4703	4.2944	2.8621	4.5780	3.4963	4.9973	1.7662	3.9134	1.7698		4.0673	5.1656
H17	2.9802	2.1830	4.0875	3.5555	2.9965	1.0961	3.5600	2.5440	4.5194	3.7429	4.9979	4.3095	3.0436	1.7704	2.5962	4.0673		1.7698
H18	3.5893	2.1663	4.1094	2.9660	4.0836	1.0959	4.2944	2.4703	4.5780	2.8621	4.9973	3.4963	3.9134	1.7662	4.0673	5.1656	1.7698

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.646		C1	C2	C6	117.557
C1	C2	H8	111.519		C1	C3	C4	90.354
C1	C3	H9	113.301		C1	C3	H11	114.522
C1	C5	H13	111.433		C1	C5	H15	111.801
C1	C5	H16	110.480		C2	C1	C3	89.646
C2	C1	C5	117.557		C2	C1	H7	111.519
C2	C4	C3	90.354		C2	C4	H10	113.301
C2	C4	H12	114.522		C2	C6	H14	111.433
C2	C6	H17	111.801		C2	C6	H18	110.480
C3	C1	C5	115.221		C3	C1	H7	112.053
C3	C4	H10	114.462		C3	C4	H12	114.387
C4	C2	C6	115.221		C4	C2	H8	112.053
C4	C3	H9	114.462		C4	C3	H11	114.387
C5	C1	H7	109.643		C6	C2	H8	109.643
H9	C3	H11	108.984		H10	C4	H12	108.984
H13	C5	H15	107.810		H13	C5	H16	107.447
H14	C6	H17	107.810		H14	C6	H18	107.447
H15	C5	H16	107.681		H17	C6	H18	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.241
2	C	-0.241
3	C	-0.405
4	C	-0.405
5	C	-0.592
6	C	-0.592
7	H	0.208
8	H	0.208
9	H	0.208
10	H	0.208
11	H	0.210
12	H	0.210
13	H	0.201
14	H	0.201
15	H	0.204
16	H	0.207
17	H	0.204
18	H	0.207

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

	x	y	z	Total
	0.076	-0.051	0.000	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -38.964 0.280 0.000 y 0.280 -39.994 0.000 z 0.000 0.000 -39.803

Traceless   x y z x 0.934 0.280 0.000 y 0.280 -0.611 0.000 z 0.000 0.000 -0.324

Polar 3z2-r2 -0.647 x2-y2 1.030 xy 0.280 xz 0.000 yz 0.000

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

	x	y	z
x	7.707	-0.023	0.000
y	-0.023	8.727	0.000
z	0.000	0.000	8.882

<r²> (average value of r²) Ų

<r2>	174.856
(<r2>)1/2	13.223

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-234.503247
Energy at 298.15K	-234.516903
HF Energy	-234.503247
Nuclear repulsion energy	252.142294

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3193	3027	41.67
2	A	3176	3010	7.06
3	A	3157	2992	51.33
4	A	3151	2987	14.20
5	A	3147	2983	34.51
6	A	3134	2971	8.53
7	A	3132	2969	21.09
8	A	3122	2959	25.29
9	A	3118	2955	19.99
10	A	3112	2949	5.41
11	A	3078	2918	20.21
12	A	3066	2906	18.86
13	A	1583	1500	10.72
14	A	1579	1496	7.75
15	A	1563	1482	8.07
16	A	1562	1480	9.31
17	A	1554	1473	3.36
18	A	1536	1456	5.41
19	A	1476	1399	18.55
20	A	1465	1389	6.52
21	A	1405	1332	1.30
22	A	1394	1321	0.93
23	A	1328	1259	1.98
24	A	1307	1238	1.60
25	A	1305	1237	3.40
26	A	1290	1222	1.73
27	A	1251	1186	0.89
28	A	1215	1152	1.61
29	A	1203	1140	5.27
30	A	1147	1087	4.13
31	A	1139	1080	2.34
32	A	1075	1019	2.78
33	A	1056	1001	3.05
34	A	1013	960	3.85
35	A	957	908	0.80
36	A	925	877	0.47
37	A	901	854	0.68
38	A	896	849	0.66
39	A	801	759	1.14
40	A	767	727	0.83
41	A	664	629	4.09
42	A	497	471	1.55
43	A	374	354	0.50
44	A	357	338	0.42
45	A	309	293	0.01
46	A	273	259	0.03
47	A	227	215	0.06
48	A	135	128	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37556.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35596.1 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 wB97X-D/3-21G*

A	B	C
0.14550	0.12106	0.08080

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.715	0.320	0.550
C2	-0.757	-0.259	0.499
C3	1.240	-1.001	-0.114
C4	-0.235	-1.483	-0.328
C5	0.987	1.577	-0.267
C6	-1.848	0.581	-0.155
H7	1.073	0.461	1.575
H8	-1.082	-0.564	1.499
H9	1.812	-0.844	-1.033
H10	-0.553	-1.450	-1.374
H11	1.822	-1.636	0.557
H12	-0.476	-2.467	0.081
H13	0.682	1.449	-1.312
H14	-1.567	0.882	-1.170
H15	0.452	2.444	0.138
H16	2.058	1.809	-0.263
H17	-2.055	1.491	0.421
H18	-2.780	0.009	-0.226

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5820	1.5682	2.2184	1.5244	2.6708	1.0950	2.2161	2.2503	2.9053	2.2472	3.0662	2.1781	2.9124	2.1802	2.1640	3.0104	3.5937
C2	1.5820		2.2161	1.5667	2.6451	1.5244	2.2411	1.0952	3.0473	2.2292	2.9241	2.2647	2.8749	2.1778	2.9826	3.5746	2.1800	2.1659
C3	1.5682	2.2161		1.5657	2.5951	3.4691	2.2404	2.8603	1.0939	2.2364	1.0924	2.2650	2.7835	3.5403	3.5426	2.9301	4.1651	4.1459
C4	2.2184	1.5667	1.5657		3.2956	2.6253	3.0183	2.2132	2.2567	1.0942	2.2441	1.0923	3.2259	2.8418	4.0136	4.0120	3.5660	2.9521
C5	1.5244	2.6451	2.5951	3.2956		3.0061	2.1558	3.4620	2.6708	3.5722	3.4211	4.3146	1.0959	2.7963	1.0956	1.0964	3.1198	4.0803
C6	2.6708	1.5244	3.4691	2.6253	3.0061		3.3965	2.1531	4.0240	2.6997	4.3463	3.3507	2.9136	1.0950	2.9738	4.0955	1.0962	1.0964
H7	1.0950	2.2411	2.2404	3.0183	2.1558	3.3965		2.3875	3.0092	3.8721	2.4491	3.6337	3.0765	3.8315	2.5266	2.4832	3.4894	4.2769
H8	2.2161	1.0952	2.8603	2.2132	3.4620	2.1531	2.3875		3.8553	3.0527	3.2356	2.4487	3.8816	3.0742	3.6411	4.3124	2.5165	2.4874
H9	2.2503	3.0473	1.0939	2.2567	2.6708	4.0240	3.0092	3.8553		2.4642	1.7764	3.0177	2.5718	3.7962	3.7461	2.7736	4.7453	4.7395
H10	2.9053	2.2292	2.2364	1.0942	3.5722	2.6997	3.8721	3.0527	2.4642		3.0663	1.7767	3.1517	2.5508	4.2963	4.3210	3.7585	2.8997
H11	2.2472	2.9241	1.0924	2.2441	3.4211	4.3463	2.4491	3.2356	1.7764	3.0663		2.4895	3.7831	4.5614	4.3245	3.5490	4.9828	4.9495
H12	3.0662	2.2647	2.2650	1.0923	4.3146	3.3507	3.6337	2.4487	3.0177	1.7767	2.4895		4.3145	3.7372	4.9980	4.9820	4.2742	3.3957
H13	2.1781	2.8749	2.7835	3.2259	1.0959	2.9136	3.0765	3.8816	2.5718	3.1517	3.7831	4.3145		2.3235	1.7730	1.7674	3.2398	3.9037
H14	2.9124	2.1778	3.5403	2.8418	2.7963	1.0950	3.8315	3.0742	3.7962	2.5508	4.5614	3.7372	2.3235		2.8682	3.8501	1.7722	1.7679
H15	2.1802	2.9826	3.5426	4.0136	1.0956	2.9738	2.5266	3.6411	3.7461	4.2963	4.3245	4.9980	1.7730	2.8682		1.7731	2.6974	4.0630
H16	2.1640	3.5746	2.9301	4.0120	1.0964	4.0955	2.4832	4.3124	2.7736	4.3210	3.5490	4.9820	1.7674	3.8501	1.7731		4.1821	5.1623
H17	3.0104	2.1800	4.1651	3.5660	3.1198	1.0962	3.4894	2.5165	4.7453	3.7585	4.9828	4.2742	3.2398	1.7722	2.6974	4.1821		1.7716
H18	3.5937	2.1659	4.1459	2.9521	4.0803	1.0964	4.2769	2.4874	4.7395	2.8997	4.9495	3.3957	3.9037	1.7679	4.0630	5.1623	1.7716

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	89.584		C1	C2	C6	118.569
C1	C2	H8	110.422		C1	C3	C4	90.126
C1	C3	H9	114.231		C1	C3	H11	114.074
C1	C5	H13	111.406		C1	C5	H15	111.586
C1	C5	H16	110.252		C2	C1	C3	89.411
C2	C1	C5	116.739		C2	C1	H7	112.413
C2	C4	C3	90.058		C2	C4	H10	112.600
C2	C4	H12	115.642		C2	C6	H14	111.435
C2	C6	H17	111.534		C2	C6	H18	110.401
C3	C1	C5	114.090		C3	C1	H7	113.349
C3	C4	H10	113.256		C3	C4	H12	115.751
C4	C2	C6	116.265		C4	C2	H8	111.257
C4	C3	H9	114.947		C4	C3	H11	114.000
C5	C1	H7	109.690		C6	C2	H8	109.462
H9	C3	H11	108.687		H10	C4	H12	108.704
H13	C5	H15	108.001		H13	C5	H16	107.453
H14	C6	H17	107.954		H14	C6	H18	107.555
H15	C5	H16	107.980		H17	C6	H18	107.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.259
2	C	-0.220
3	C	-0.398
4	C	-0.403
5	C	-0.583
6	C	-0.608
7	H	0.201
8	H	0.213
9	H	0.202
10	H	0.209
11	H	0.213
12	H	0.204
13	H	0.200
14	H	0.203
15	H	0.206
16	H	0.207
17	H	0.205
18	H	0.208

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

	x	y	z	Total
	-0.060	0.035	0.071	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.974 0.179 -0.033 y 0.179 -39.737 -0.335 z -0.033 -0.335 -39.134

Traceless   x y z x -0.538 0.179 -0.033 y 0.179 -0.184 -0.335 z -0.033 -0.335 0.722

Polar 3z2-r2 1.443 x2-y2 -0.236 xy 0.179 xz -0.033 yz -0.335

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

	x	y	z
x	8.951	0.026	-0.032
y	0.026	8.734	0.020
z	-0.032	0.020	7.787

<r²> (average value of r²) Ų

<r2>	173.212
(<r2>)1/2	13.161