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 HF/TZVP

	hartrees
Energy at 0K	-157.351429
Energy at 298.15K	-157.362307
HF Energy	-157.351429
Nuclear repulsion energy	130.989661

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 HF/TZVP

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_g	3218	2924	0.00	165.99	0.62	0.77
2	A_g	3161	2872	0.00	449.26	0.02	0.03
3	A_g	3146	2859	0.00	54.63	0.39	0.56
4	A_g	1624	1476	0.00	2.85	0.74	0.85
5	A_g	1610	1463	0.00	32.67	0.71	0.83
6	A_g	1542	1401	0.00	0.95	0.30	0.47
7	A_g	1524	1384	0.00	0.76	0.65	0.79
8	A_g	1262	1146	0.00	3.97	0.24	0.38
9	A_g	1125	1022	0.00	14.96	0.56	0.72
10	A_g	894	812	0.00	13.99	0.27	0.43
11	A_g	451	410	0.00	3.48	0.15	0.26
12	A_u	3222	2927	190.05	0.00	0.60	0.75
13	A_u	3183	2892	12.57	0.00	0.19	0.33
14	A_u	1617	1469	12.85	0.00	0.67	0.80
15	A_u	1396	1268	0.35	0.00	0.00	0.00
16	A_u	1033	939	0.43	0.00	0.00	0.00
17	A_u	787	715	1.77	0.00	0.00	0.00
18	A_u	239	217	0.00	0.00	0.00	0.00
19	A_u	123	112	0.01	0.00	0.00	0.00
20	B_g	3213	2920	0.00	72.76	0.75	0.86
21	B_g	3163	2874	0.00	186.21	0.75	0.86
22	B_g	1616	1468	0.00	18.47	0.75	0.86
23	B_g	1439	1307	0.00	15.40	0.75	0.86
24	B_g	1313	1193	0.00	0.30	0.75	0.86
25	B_g	872	792	0.00	0.31	0.75	0.86
26	B_g	275	249	0.00	0.02	0.75	0.86
27	B_u	3220	2925	127.72	0.00	0.75	0.86
28	B_u	3157	2868	98.93	0.00	0.75	0.86
29	B_u	3153	2865	54.25	0.00	0.75	0.86
30	B_u	1632	1483	6.68	0.00	0.00	0.00
31	B_u	1611	1464	2.27	0.00	0.75	0.86
32	B_u	1539	1398	3.45	0.00	0.00	0.00
33	B_u	1436	1305	4.12	0.00	0.00	0.00
34	B_u	1085	986	0.48	0.00	0.00	0.00
35	B_u	1044	949	2.98	0.00	0.00	0.00
36	B_u	278	252	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30600.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 27803.6 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 HF/TZVP

A	B	C
0.79217	0.12128	0.11392

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.637	0.000
C2	0.420	-0.637	0.000
C3	0.420	1.911	0.000
C4	-0.420	-1.911	0.000
H5	-1.073	0.636	0.870
H6	-1.073	0.636	-0.870
H7	1.073	-0.636	0.870
H8	1.073	-0.636	-0.870
H9	-0.207	2.796	0.000
H10	1.059	1.958	0.877
H11	1.059	1.958	-0.877
H12	0.207	-2.796	0.000
H13	-1.059	-1.958	0.877
H14	-1.059	-1.958	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5272	1.5261	2.5486	1.0874	1.0874	2.1464	2.1464	2.1695	2.1682	2.1682	3.4907	2.8129	2.8129
C2	1.5272		2.5486	1.5261	2.1464	2.1464	1.0874	1.0874	3.4907	2.8129	2.8129	2.1695	2.1682	2.1682
C3	1.5261	2.5486		3.9135	2.1476	2.1476	2.7693	2.7693	1.0849	1.0858	1.0858	4.7124	4.2340	4.2340
C4	2.5486	1.5261	3.9135		2.7693	2.7693	2.1476	2.1476	4.7124	4.2340	4.2340	1.0849	1.0858	1.0858
H5	1.0874	2.1464	2.1476	2.7693		1.7402	2.4936	3.0408	2.4850	2.5085	3.0567	3.7648	2.5937	3.1271
H6	1.0874	2.1464	2.1476	2.7693	1.7402		3.0408	2.4936	2.4850	3.0567	2.5085	3.7648	3.1271	2.5937
H7	2.1464	1.0874	2.7693	2.1476	2.4936	3.0408		1.7402	3.7648	2.5937	3.1271	2.4850	2.5085	3.0567
H8	2.1464	1.0874	2.7693	2.1476	3.0408	2.4936	1.7402		3.7648	3.1271	2.5937	2.4850	3.0567	2.5085
H9	2.1695	3.4907	1.0849	4.7124	2.4850	2.4850	3.7648	3.7648		1.7534	1.7534	5.6081	4.9091	4.9091
H10	2.1682	2.8129	1.0858	4.2340	2.5085	3.0567	2.5937	3.1271	1.7534		1.7533	4.9091	4.4521	4.7849
H11	2.1682	2.8129	1.0858	4.2340	3.0567	2.5085	3.1271	2.5937	1.7534	1.7533		4.9091	4.7849	4.4521
H12	3.4907	2.1695	4.7124	1.0849	3.7648	3.7648	2.4850	2.4850	5.6081	4.9091	4.9091		1.7534	1.7534
H13	2.8129	2.1682	4.2340	1.0858	2.5937	3.1271	2.5085	3.0567	4.9091	4.4521	4.7849	1.7534		1.7533
H14	2.8129	2.1682	4.2340	1.0858	3.1271	2.5937	3.0567	2.5085	4.9091	4.7849	4.4521	1.7534	1.7533

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.169	C1	C2	H7	109.200
C1	C2	H8	109.200	C1	C3	H9	111.263
C1	C3	H11	111.108	C1	C3	H12	30.831
C2	C1	C3	113.169	C2	C1	H5	109.200
C2	C1	H6	109.200	C2	C4	H10	17.228
C2	C4	H13	111.108	C2	C4	H14	111.108
C3	C1	H5	109.373	C3	C1	H6	109.373
C4	C2	H7	109.373	C4	C2	H8	109.373
H5	C1	H6	106.296	H7	C2	H8	106.296
H9	C3	H11	107.753	H9	C3	H12	142.094
H10	C4	H13	94.463	H10	C4	H14	114.341
H11	C3	H12	93.998	H13	C4	H14	107.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.086
3	C	-0.256
4	C	-0.256
5	H	0.057
6	H	0.057
7	H	0.057
8	H	0.057
9	H	0.087
10	H	0.071
11	H	0.071
12	H	0.087
13	H	0.071
14	H	0.071

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	-28.927	-0.445	0.000
y	-0.445	-29.366	0.000
z	0.000	0.000	-28.104

Traceless
	x	y	z
x	-0.192	-0.445	0.000
y	-0.445	-0.851	0.000
z	0.000	0.000	1.043

Polar
3z²-r²	2.086
x²-y²	0.439
xy	-0.445
xz	0.000
yz	0.000

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

	x	y	z
x	6.677	0.195	0.000
y	0.195	7.769	0.000
z	0.000	0.000	6.475

<r²> (average value of r²) Å²

<r²>	118.799
(<r²>)^1/2	10.900

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-157.349861
Energy at 298.15K
HF Energy	-157.349861
Nuclear repulsion energy	132.674964

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 HF/TZVP

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	3234	2939	67.35	55.68	0.75	0.86
2	A	3215	2921	0.18	147.39	0.56	0.72
3	A	3181	2890	37.22	215.15	0.20	0.33
4	A	3162	2873	25.63	322.07	0.07	0.13
5	A	3150	2862	28.23	114.49	0.32	0.49
6	A	1631	1482	0.03	1.64	0.75	0.86
7	A	1626	1477	5.26	4.27	0.71	0.83
8	A	1609	1462	0.41	18.15	0.73	0.84
9	A	1539	1399	2.49	1.20	0.52	0.68
10	A	1507	1369	0.21	1.92	0.65	0.79
11	A	1421	1291	0.32	10.39	0.71	0.83
12	A	1298	1180	0.20	0.58	0.07	0.14
13	A	1150	1045	0.09	6.45	0.58	0.74
14	A	1071	973	0.30	3.55	0.15	0.26
15	A	888	807	0.17	7.16	0.17	0.29
16	A	844	767	0.75	7.36	0.11	0.21
17	A	343	312	0.00	0.55	0.05	0.09
18	A	278	252	0.01	0.15	0.11	0.20
19	A	118	107	0.00	0.09	0.69	0.82
20	B	3224	2929	95.46	7.52	0.75	0.86
21	B	3217	2923	135.70	0.42	0.75	0.86
22	B	3181	2891	35.62	54.44	0.75	0.86
23	B	3159	2870	30.46	0.27	0.75	0.86
24	B	3148	2861	30.88	31.89	0.75	0.86
25	B	1625	1477	10.61	1.60	0.75	0.86
26	B	1617	1469	5.53	2.82	0.75	0.86
27	B	1607	1460	0.96	23.68	0.75	0.86
28	B	1544	1403	5.64	0.50	0.75	0.86
29	B	1490	1354	3.35	0.43	0.75	0.86
30	B	1394	1267	0.39	2.98	0.75	0.86
31	B	1250	1136	1.83	1.77	0.75	0.86
32	B	1045	950	0.75	0.08	0.75	0.86
33	B	1019	926	1.42	9.09	0.75	0.86
34	B	806	732	2.12	0.20	0.75	0.86
35	B	463	421	0.09	0.22	0.75	0.86
36	B	227	206	0.02	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30640.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 27839.5 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 HF/TZVP

A	B	C
0.79217	0.12128	0.11392

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)