CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.415277
Energy at 298.15K	-158.425807
HF Energy	-158.415277
Nuclear repulsion energy	130.328393

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3040	2993	0.00
2	A_g	2971	2926	0.00
3	A_g	2952	2907	0.00
4	A_g	1475	1452	0.00
5	A_g	1457	1435	0.00
6	A_g	1381	1360	0.00
7	A_g	1362	1341	0.00
8	A_g	1145	1127	0.00
9	A_g	1042	1026	0.00
10	A_g	823	810	0.00
11	A_g	420	413	0.00
12	A_u	3036	2990	127.63
13	A_u	2996	2950	22.67
14	A_u	1471	1448	12.92
15	A_u	1268	1249	0.23
16	A_u	949	934	0.73
17	A_u	723	712	3.27
18	A_u	209	206	0.00
19	A_u	118	116	0.02
20	B_g	3032	2986	0.00
21	B_g	2972	2927	0.00
22	B_g	1469	1446	0.00
23	B_g	1311	1291	0.00
24	B_g	1186	1168	0.00
25	B_g	801	788	0.00
26	B_g	246	243	0.00
27	B_u	3041	2994	90.28
28	B_u	2971	2925	103.16
29	B_u	2961	2915	47.91
30	B_u	1483	1460	6.85
31	B_u	1461	1439	1.77
32	B_u	1382	1361	3.43
33	B_u	1300	1280	3.84
34	B_u	996	981	0.03
35	B_u	961	946	5.01
36	B_u	254	250	0.02

Unscaled Zero Point Vibrational Energy (zpe) 28330.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 27897.3 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 B97D3/aug-cc-pVTZ

A	B	C
0.78155	0.12052	0.11319

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.639	0.000
C2	-0.422	-0.639	0.000
C3	-0.422	1.916	0.000
C4	0.422	-1.916	0.000
H5	1.082	0.633	0.878
H6	1.082	0.633	-0.878
H7	-1.082	-0.633	0.878
H8	-1.082	-0.633	-0.878
H9	0.206	2.814	0.000
H10	-0.206	-2.814	0.000
H11	-1.068	1.960	-0.884
H12	-1.068	1.960	0.884
H13	1.068	-1.960	-0.884
H14	1.068	-1.960	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5316	1.5301	2.5555	1.0986	1.0986	2.1568	2.1568	2.1849	3.5094	2.1784	2.1784	2.8207	2.8207
C2	1.5316		2.5555	1.5301	2.1568	2.1568	1.0986	1.0986	3.5094	2.1849	2.8207	2.8207	2.1784	2.1784
C3	1.5301	2.5555		3.9240	2.1628	2.1628	2.7762	2.7762	1.0951	4.7347	1.0963	1.0963	4.2457	4.2457
C4	2.5555	1.5301	3.9240		2.7762	2.7762	2.1628	2.1628	4.7347	1.0951	4.2457	4.2457	1.0963	1.0963
H5	1.0986	2.1568	2.1628	2.7762		1.7551	2.5082	3.0613	2.5083	3.7831	3.0804	2.5269	3.1352	2.5934
H6	1.0986	2.1568	2.1628	2.7762	1.7551		3.0613	2.5082	2.5083	3.7831	2.5269	3.0804	2.5934	3.1352
H7	2.1568	1.0986	2.7762	2.1628	2.5082	3.0613		1.7551	3.7831	2.5083	3.1352	2.5934	3.0804	2.5269
H8	2.1568	1.0986	2.7762	2.1628	3.0613	2.5082	1.7551		3.7831	2.5083	2.5934	3.1352	2.5269	3.0804
H9	2.1849	3.5094	1.0951	4.7347	2.5083	2.5083	3.7831	3.7831		5.6422	1.7703	1.7703	4.9307	4.9307
H10	3.5094	2.1849	4.7347	1.0951	3.7831	3.7831	2.5083	2.5083	5.6422		4.9307	4.9307	1.7703	1.7703
H11	2.1784	2.8207	1.0963	4.2457	3.0804	2.5269	3.1352	2.5934	1.7703	4.9307		1.7684	4.4644	4.8018
H12	2.1784	2.8207	1.0963	4.2457	2.5269	3.0804	2.5934	3.1352	1.7703	4.9307	1.7684		4.8018	4.4644
H13	2.8207	2.1784	4.2457	1.0963	3.1352	2.5934	3.0804	2.5269	4.9307	1.7703	4.4644	4.8018		1.7684
H14	2.8207	2.1784	4.2457	1.0963	2.5934	3.1352	2.5269	3.0804	4.9307	1.7703	4.8018	4.4644	1.7684

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.163	C1	C2	H7	109.065
C1	C2	H8	109.065	C1	C3	H9	111.592
C1	C3	H11	110.999	C1	C3	H12	110.999
C2	C1	C3	113.163	C2	C1	H5	109.065
C2	C1	H6	109.065	C2	C4	H10	111.592
C2	C4	H13	110.999	C2	C4	H14	110.999
C3	C1	H5	109.633	C3	C1	H6	109.633
C4	C2	H7	109.633	C4	C2	H8	109.633
H5	C1	H6	106.032	H7	C2	H8	106.032
H9	C3	H11	107.777	H9	C3	H12	107.777
H10	C4	H13	107.777	H10	C4	H14	107.777
H11	C3	H12	107.520	H13	C4	H14	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	C	-0.576
4	C	-0.576
5	H	0.108
6	H	0.108
7	H	0.108
8	H	0.108
9	H	0.095
10	H	0.095
11	H	0.145
12	H	0.145
13	H	0.145
14	H	0.145

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	-28.997	0.467	0.000
y	0.467	-29.444	0.000
z	0.000	0.000	-28.150

Traceless
	x	y	z
x	-0.200	0.467	0.000
y	0.467	-0.871	0.000
z	0.000	0.000	1.070

Polar
3z²-r²	2.141
x²-y²	0.447
xy	0.467
xz	0.000
yz	0.000

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

	x	y	z
x	7.879	-0.365	0.000
y	-0.365	9.436	0.000
z	0.000	0.000	7.334

<r²> (average value of r²) Å²

<r²>	119.605
(<r²>)^1/2	10.936

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.414331
Energy at 298.15K	-158.424918
HF Energy	-158.414331
Nuclear repulsion energy	132.115384

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3004	45.97
2	A	3035	2989	1.37
3	A	2990	2944	30.34
4	A	2975	2929	36.47
5	A	2954	2909	18.49
6	A	1484	1461	1.20
7	A	1475	1452	4.08
8	A	1457	1434	0.00
9	A	1384	1363	2.12
10	A	1343	1322	1.00
11	A	1287	1267	0.17
12	A	1171	1153	0.06
13	A	1062	1045	0.16
14	A	972	958	0.38
15	A	816	804	0.05
16	A	778	766	1.44
17	A	316	311	0.03
18	A	266	262	0.01
19	A	100	98	0.00
20	B	3045	2999	54.48
21	B	3037	2990	97.64
22	B	2993	2947	39.62
23	B	2973	2928	31.12
24	B	2956	2911	34.39
25	B	1476	1454	9.11
26	B	1469	1446	8.00
27	B	1454	1432	0.19
28	B	1381	1360	5.85
29	B	1346	1326	3.16
30	B	1266	1246	0.42
31	B	1131	1113	1.78
32	B	952	937	1.14
33	B	944	929	2.58
34	B	736	725	3.39
35	B	426	419	0.30
36	B	203	200	0.04

Unscaled Zero Point Vibrational Energy (zpe) 28350.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 27916.3 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 B97D3/aug-cc-pVTZ

A	B	C
0.44221	0.15753	0.13442

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.726	0.623
C2	-0.251	-0.726	0.623
C3	-0.251	1.563	-0.557
C4	0.251	-1.563	-0.557
H5	-0.060	1.206	1.560
H6	1.349	0.725	0.630
H7	0.060	-1.206	1.560
H8	-1.349	-0.725	0.630
H9	0.087	2.601	-0.476
H10	-0.087	-2.601	-0.476
H11	0.112	1.174	-1.514
H12	-1.346	1.570	-0.595
H13	-0.112	-1.174	-1.514
H14	1.346	-1.570	-0.595

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5353	1.5315	2.5750	1.0975	1.0989	2.1549	2.1597	2.1803	3.5201	2.1881	2.1789	2.8822	2.8203
C2	1.5353		2.5750	1.5315	2.1549	2.1597	1.0975	1.0989	3.5201	2.1803	2.8822	2.8203	2.1881	2.1789
C3	1.5315	2.5750		3.1655	2.1554	2.1613	3.4992	2.8020	1.0951	4.1683	1.0946	1.0966	2.9024	3.5164
C4	2.5750	1.5315	3.1655		3.4992	2.8020	2.1554	2.1613	4.1683	1.0951	2.9024	3.5164	1.0946	1.0966
H5	1.0975	2.1549	2.1554	3.4992		1.7561	2.4146	2.5009	2.4726	4.3174	3.0788	2.5358	3.8876	3.7851
H6	1.0989	2.1597	2.1613	2.8020	1.7561		2.5009	3.0638	2.5175	3.7883	2.5157	3.0793	3.2153	2.6012
H7	2.1549	1.0975	3.4992	2.1554	2.4146	2.5009		1.7561	4.3174	2.4726	3.8876	3.7851	3.0788	2.5358
H8	2.1597	1.0989	2.8020	2.1613	2.5009	3.0638	1.7561		3.7883	2.5175	3.2153	2.6012	2.5157	3.0793
H9	2.1803	3.5201	1.0951	4.1683	2.4726	2.5175	4.3174	3.7883		5.2058	1.7653	1.7701	3.9205	4.3588
H10	3.5201	2.1803	4.1683	1.0951	4.3174	3.7883	2.4726	2.5175	5.2058		3.9205	4.3588	1.7653	1.7701
H11	2.1881	2.8822	1.0946	2.9024	3.0788	2.5157	3.8876	3.2153	1.7653	3.9205		1.7688	2.3584	3.1457
H12	2.1789	2.8203	1.0966	3.5164	2.5358	3.0793	3.7851	2.6012	1.7701	4.3588	1.7688		3.1457	4.1363
H13	2.8822	2.1881	2.9024	1.0946	3.8876	3.2153	3.0788	2.5157	3.9205	1.7653	2.3584	3.1457		1.7688
H14	2.8203	2.1789	3.5164	1.0966	3.7851	2.6012	2.5358	3.0793	4.3588	1.7701	3.1457	4.1363	1.7688

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.199	C1	C2	H7	108.728
C1	C2	H8	109.015	C1	C3	H9	111.119
C1	C3	H11	111.781	C1	C3	H12	110.917
C2	C1	C3	114.199	C2	C1	H5	108.728
C2	C1	H6	109.015	C2	C4	H10	111.119
C2	C4	H13	111.781	C2	C4	H14	110.917
C3	C1	H5	109.024	C3	C1	H6	109.398
C4	C2	H7	109.024	C4	C2	H8	109.398
H5	C1	H6	106.168	H7	C2	H8	106.168
H9	C3	H11	107.450	H9	C3	H12	107.732
H10	C4	H13	107.450	H10	C4	H14	107.732
H11	C3	H12	107.653	H13	C4	H14	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.547
4	C	-0.547
5	H	0.033
6	H	0.108
7	H	0.033
8	H	0.108
9	H	0.100
10	H	0.100
11	H	0.183
12	H	0.150
13	H	0.183
14	H	0.150

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	0.104	0.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.484	0.090	0.000
y	0.090	-28.991	0.000
z	0.000	0.000	-28.904

Traceless
	x	y	z
x	0.463	0.090	0.000
y	0.090	-0.297	0.000
z	0.000	0.000	-0.166

Polar
3z²-r²	-0.333
x²-y²	0.507
xy	0.090
xz	0.000
yz	0.000

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

	x	y	z
x	7.507	-0.095	0.000
y	-0.095	8.911	0.000
z	0.000	0.000	7.948

<r²> (average value of r²) Å²

<r²>	107.404
(<r²>)^1/2	10.364

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)