CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-236.927840
Energy at 298.15K	-236.942722
Nuclear repulsion energy	262.874631

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3029	0.00
2	A_g	3124	3003	0.00
3	A_g	3047	2929	0.00
4	A_g	3000	2884	0.00
5	A_g	1489	1431	0.00
6	A_g	1471	1414	0.00
7	A_g	1392	1338	0.00
8	A_g	1361	1308	0.00
9	A_g	1203	1156	0.00
10	A_g	1181	1135	0.00
11	A_g	955	918	0.00
12	A_g	764	735	0.00
13	A_g	489	470	0.00
14	A_g	375	360	0.00
15	A_g	234	225	0.00
16	A_u	3151	3029	48.91
17	A_u	3120	2999	1.30
18	A_u	3043	2925	47.05
19	A_u	1466	1409	3.13
20	A_u	1448	1392	1.52
21	A_u	1376	1323	9.10
22	A_u	1319	1268	3.35
23	A_u	1101	1058	1.34
24	A_u	961	923	0.86
25	A_u	911	876	2.08
26	A_u	294	283	0.00
27	A_u	190	183	0.00
28	A_u	53	51	0.00
29	B_g	3136	3014	0.00
30	B_g	3120	2999	0.00
31	B_g	3042	2924	0.00
32	B_g	1456	1400	0.00
33	B_g	1443	1387	0.00
34	B_g	1378	1325	0.00
35	B_g	1330	1279	0.00
36	B_g	1179	1133	0.00
37	B_g	955	918	0.00
38	B_g	903	868	0.00
39	B_g	418	402	0.00
40	B_g	181	174	0.00
41	B_u	3138	3016	71.06
42	B_u	3124	3003	117.61
43	B_u	3044	2926	61.62
44	B_u	3014	2897	43.68
45	B_u	1474	1416	11.88
46	B_u	1462	1405	23.13
47	B_u	1386	1332	11.68
48	B_u	1278	1229	7.81
49	B_u	1165	1119	8.33
50	B_u	982	944	6.42
51	B_u	886	852	2.85
52	B_u	391	376	0.14
53	B_u	338	325	0.09
54	B_u	201	193	0.15

Unscaled Zero Point Vibrational Energy (zpe) 41045.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 39453.0 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 B1B95/cc-pVDZ

A	B	C
0.14135	0.09678	0.06294

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.735	0.000
C2	0.231	-0.735	0.000
H3	-1.337	0.726	0.000
H4	1.337	-0.726	0.000
C5	0.231	1.487	1.246
C6	0.231	1.487	-1.246
C7	-0.231	-1.487	1.246
C8	-0.231	-1.487	-1.246
H9	1.329	1.459	1.336
H10	1.329	1.459	-1.336
H11	-1.329	-1.459	1.336
H12	-1.329	-1.459	-1.336
H13	-0.067	2.544	1.195
H14	-0.192	1.073	2.170
H15	-0.067	2.544	-1.195
H16	-0.192	1.073	-2.170
H17	0.067	-2.544	1.195
H18	0.192	-1.073	2.170
H19	0.067	-2.544	-1.195
H20	0.192	-1.073	-2.170

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5415	1.1062	2.1432	1.5265	1.5265	2.5477	2.5477	2.1774	2.1774	2.7936	2.7936	2.1739	2.1965	2.1739	2.1965	3.5030	2.8562	3.5030	2.8562
C2	1.5415		2.1432	1.1062	2.5477	2.5477	1.5265	1.5265	2.7936	2.7936	2.1774	2.1774	3.5030	2.8562	3.5030	2.8562	2.1739	2.1965	2.1739	2.1965
H3	1.1062	2.1432		3.0427	2.1424	2.1424	2.7698	2.7698	3.0706	3.0706	2.5607	2.5607	2.5192	2.4779	2.5192	2.4779	3.7539	3.2068	3.7539	3.2068
H4	2.1432	1.1062	3.0427		2.7698	2.7698	2.1424	2.1424	2.5607	2.5607	3.0706	3.0706	3.7539	3.2068	3.7539	3.2068	2.5192	2.4779	2.5192	2.4779
C5	1.5265	2.5477	2.1424	2.7698		2.4918	3.0094	3.9071	1.1020	2.8060	3.3341	4.2161	1.0995	1.0975	2.6767	3.4669	4.0345	2.7218	4.7152	4.2688
C6	1.5265	2.5477	2.1424	2.7698	2.4918		3.9071	3.0094	2.8060	1.1020	4.2161	3.3341	2.6767	3.4669	1.0995	1.0975	4.7152	4.2688	4.0345	2.7218
C7	2.5477	1.5265	2.7698	2.1424	3.0094	3.9071		2.4918	3.3341	4.2161	1.1020	2.8060	4.0345	2.7218	4.7152	4.2688	1.0995	1.0975	2.6767	3.4669
C8	2.5477	1.5265	2.7698	2.1424	3.9071	3.0094	2.4918		4.2161	3.3341	2.8060	1.1020	4.7152	4.2688	4.0345	2.7218	2.6767	3.4669	1.0995	1.0975
H9	2.1774	2.7936	3.0706	2.5607	1.1020	2.8060	3.3341	4.2161		2.6724	3.9461	4.7659	1.7739	1.7770	3.0878	3.8414	4.1990	2.8975	4.9009	4.4715
H10	2.1774	2.7936	3.0706	2.5607	2.8060	1.1020	4.2161	3.3341	2.6724		4.7659	3.9461	3.0878	3.8414	1.7739	1.7770	4.9009	4.4715	4.1990	2.8975
H11	2.7936	2.1774	2.5607	3.0706	3.3341	4.2161	1.1020	2.8060	3.9461	4.7659		2.6724	4.1990	2.8975	4.9009	4.4715	1.7739	1.7770	3.0878	3.8414
H12	2.7936	2.1774	2.5607	3.0706	4.2161	3.3341	2.8060	1.1020	4.7659	3.9461	2.6724		4.9009	4.4715	4.1990	2.8975	3.0878	3.8414	1.7739	1.7770
H13	2.1739	3.5030	2.5192	3.7539	1.0995	2.6767	4.0345	4.7152	1.7739	3.0878	4.1990	4.9009		1.7692	2.3902	3.6748	5.0897	3.7550	5.6230	4.9471
H14	2.1965	2.8562	2.4779	3.2068	1.0975	3.4669	2.7218	4.2688	1.7770	3.8414	2.8975	4.4715	1.7692		3.6748	4.3401	3.7550	2.1801	4.9471	4.8569
H15	2.1739	3.5030	2.5192	3.7539	2.6767	1.0995	4.7152	4.0345	3.0878	1.7739	4.9009	4.1990	2.3902	3.6748		1.7692	5.6230	4.9471	5.0897	3.7550
H16	2.1965	2.8562	2.4779	3.2068	3.4669	1.0975	4.2688	2.7218	3.8414	1.7770	4.4715	2.8975	3.6748	4.3401	1.7692		4.9471	4.8569	3.7550	2.1801
H17	3.5030	2.1739	3.7539	2.5192	4.0345	4.7152	1.0995	2.6767	4.1990	4.9009	1.7739	3.0878	5.0897	3.7550	5.6230	4.9471		1.7692	2.3902	3.6748
H18	2.8562	2.1965	3.2068	2.4779	2.7218	4.2688	1.0975	3.4669	2.8975	4.4715	1.7770	3.8414	3.7550	2.1801	4.9471	4.8569	1.7692		3.6748	4.3401
H19	3.5030	2.1739	3.7539	2.5192	4.7152	4.0345	2.6767	1.0995	4.9009	4.1990	3.0878	1.7739	5.6230	4.9471	5.0897	3.7550	2.3902	3.6748		1.7692
H20	2.8562	2.1965	3.2068	2.4779	4.2688	2.7218	3.4669	1.0975	4.4715	2.8975	3.8414	1.7770	4.9471	4.8569	3.7550	2.1801	3.6748	4.3401	1.7692

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	106.934	C1	C2	C7	112.279
C1	C2	C8	112.279	C1	C5	H9	110.830
C1	C5	H13	110.709	C1	C5	H14	112.642
C1	C6	H10	110.830	C1	C6	H15	110.709
C1	C6	H16	112.642	C2	C1	H3	106.934
C2	C1	C5	112.279	C2	C1	C6	112.279
C2	C7	H11	110.830	C2	C7	H17	110.709
C2	C7	H18	112.642	C2	C8	H12	110.830
C2	C8	H19	110.709	C2	C8	H20	112.642
H3	C1	C5	107.861	H3	C1	C6	107.861
H4	C2	C7	107.861	H4	C2	C8	107.861
C5	C1	C6	109.409	C7	C2	C8	109.409
H9	C5	H13	107.374	H9	C5	H14	107.784
H10	C6	H15	107.374	H10	C6	H16	107.784
H11	C7	H17	107.374	H11	C7	H18	107.784
H12	C8	H19	107.374	H12	C8	H20	107.784
H13	C5	H14	107.277	H15	C6	H16	107.277
H17	C7	H18	107.277	H19	C8	H20	107.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.159
3	H	0.001
4	H	0.001
5	C	0.006
6	C	0.006
7	C	0.006
8	C	0.006
9	H	0.024
10	H	0.024
11	H	0.024
12	H	0.024
13	H	0.022
14	H	0.027
15	H	0.022
16	H	0.027
17	H	0.022
18	H	0.027
19	H	0.022
20	H	0.027

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	-41.369	-0.357	0.000
y	-0.357	-41.724	0.000
z	0.000	0.000	-42.058

Traceless
	x	y	z
x	0.522	-0.357	0.000
y	-0.357	-0.011	0.000
z	0.000	0.000	-0.511

Polar
3z²-r²	-1.022
x²-y²	0.355
xy	-0.357
xz	0.000
yz	0.000

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

	x	y	z
x	9.127	0.229	0.000
y	0.229	11.101	0.000
z	0.000	0.000	10.579

<r²> (average value of r²) Å²

<r²>	207.327
(<r²>)^1/2	14.399

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: B1B95/cc-pVDZ

States and conformations

	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 C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)