CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-245.299485
Energy at 298.15K
HF Energy	-245.299485
Nuclear repulsion energy	176.722494

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3086	0.72
2	A'	3450	3079	0.59
3	A'	3268	2916	15.83
4	A'	3266	2914	13.31
5	A'	3192	2848	28.95
6	A'	1858	1658	147.76
7	A'	1684	1503	2.61
8	A'	1670	1491	10.54
9	A'	1579	1409	12.51
10	A'	1532	1368	5.74
11	A'	1486	1326	19.93
12	A'	1460	1303	31.41
13	A'	1348	1203	21.82
14	A'	1132	1010	0.67
15	A'	1115	995	111.98
16	A'	882	787	3.74
17	A'	644	575	2.50
18	A'	370	331	0.57
19	A'	253	226	6.99
20	A"	3417	3049	3.77
21	A"	3407	3040	5.90
22	A"	1649	1471	8.61
23	A"	1643	1466	4.77
24	A"	1219	1088	3.85
25	A"	1178	1052	0.00
26	A"	944	842	0.04
27	A"	289	258	11.16
28	A"	199	178	0.43
29	A"	182	163	3.15
30	A"	35i	32i	5.19

Unscaled Zero Point Vibrational Energy (zpe) 23867.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 21299.6 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 B3LYP/STO-3G

A	B	C
0.28515	0.13144	0.09321

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.853	0.000
O2	0.214	-1.989	0.000
N3	0.000	0.373	0.000
C4	-1.484	0.312	0.000
C5	0.659	1.703	0.000
H6	1.843	-0.630	0.000
H7	-1.749	-0.762	0.000
H8	-1.908	0.798	0.900
H9	-1.908	0.798	-0.900
H10	1.753	1.554	0.000
H11	0.379	2.289	-0.898
H12	0.379	2.289	0.898

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2528	1.4326	2.5116	2.5571	1.1245	2.4915	3.2492	3.2492	2.6110	3.2875	3.2875
O2	1.2528		2.3721	2.8597	3.7190	2.1219	2.3150	3.6174	3.6174	3.8632	4.3745	4.3745
N3	1.4326	2.3721		1.4854	1.4844	2.0987	2.0844	2.1524	2.1524	2.1138	2.1495	2.1495
C4	2.5116	2.8597	1.4854		2.5555	3.4582	1.1052	1.1076	1.1076	3.4674	2.8613	2.8613
C5	2.5571	3.7190	1.4844	2.5555		2.6162	3.4455	2.8674	2.8674	1.1037	1.1085	1.1085
H6	1.1245	2.1219	2.0987	3.4582	2.6162		3.5944	4.1142	4.1142	2.1861	3.3869	3.3869
H7	2.4915	2.3150	2.0844	1.1052	3.4455	3.5944		1.8079	1.8079	4.1980	3.8258	3.8258
H8	3.2492	3.6174	2.1524	1.1076	2.8674	4.1142	1.8079		1.7997	3.8455	3.2690	2.7300
H9	3.2492	3.6174	2.1524	1.1076	2.8674	4.1142	1.8079	1.7997		3.8455	2.7300	3.2690
H10	2.6110	3.8632	2.1138	3.4674	1.1037	2.1861	4.1980	3.8455	3.8455		1.7986	1.7986
H11	3.2875	4.3745	2.1495	2.8613	1.1085	3.3869	3.8258	3.2690	2.7300	1.7986		1.7967
H12	3.2875	4.3745	2.1495	2.8613	1.1085	3.3869	3.8258	2.7300	3.2690	1.7986	1.7967

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	118.788	C1	N3	C5	122.466
O2	C1	N3	123.953	O2	C1	H6	126.315
N3	C1	H6	109.732	N3	C4	H7	106.215
N3	C4	H8	111.384	N3	C4	H9	111.384
N3	C5	H10	108.626	N3	C5	H11	111.162
N3	C5	H12	111.162	C4	N3	C5	118.745
H7	C4	H8	109.575	H7	C4	H9	109.575
H8	C4	H9	108.672	H10	C5	H11	108.785
H10	C5	H12	108.785	H11	C5	H12	108.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.142
2	O	-0.223
3	N	-0.233
4	C	-0.136
5	C	-0.132
6	H	0.056
7	H	0.106
8	H	0.081
9	H	0.081
10	H	0.091
11	H	0.084
12	H	0.084

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

	x	y	z	Total
	0.077	2.619	0.000	2.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.108	0.409	0.000
y	0.409	-31.829	0.000
z	0.000	0.000	-28.611

Traceless
	x	y	z
x	4.112	0.409	0.000
y	0.409	-4.470	0.000
z	0.000	0.000	0.358

Polar
3z²-r²	0.715
x²-y²	5.721
xy	0.409
xz	0.000
yz	0.000

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

	x	y	z
x	3.736	-0.208	0.000
y	-0.208	5.037	0.000
z	0.000	0.000	2.017

<r²> (average value of r²) Å²

<r²>	127.964
(<r²>)^1/2	11.312

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-245.299494
Energy at 298.15K	-245.307232
HF Energy	-245.299494
Nuclear repulsion energy	176.757952

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3458	3086	0.66
2	A	3452	3080	0.62
3	A	3418	3050	3.69
4	A	3408	3041	5.69
5	A	3268	2916	14.29
6	A	3265	2914	14.20
7	A	3191	2848	28.71
8	A	1856	1656	141.67
9	A	1683	1502	2.49
10	A	1670	1490	10.03
11	A	1649	1471	9.25
12	A	1643	1466	5.29
13	A	1578	1408	11.83
14	A	1532	1367	5.16
15	A	1482	1323	14.82
16	A	1455	1298	34.36
17	A	1343	1199	21.59
18	A	1217	1086	5.04
19	A	1177	1050	0.90
20	A	1130	1008	0.72
21	A	1113	993	110.05
22	A	945	843	0.06
23	A	880	785	4.58
24	A	644	575	2.31
25	A	371	331	0.59
26	A	289	258	12.10
27	A	256	229	6.45
28	A	197	176	0.91
29	A	186	166	3.30
30	A	60	54	4.71

Unscaled Zero Point Vibrational Energy (zpe) 23906.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 21334.5 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 B3LYP/STO-3G

A	B	C
0.28483	0.13178	0.09356

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.885	-0.699	-0.014
O2	-1.993	-0.116	0.034
N3	0.375	-0.018	-0.109
C4	0.381	1.465	0.011
C5	1.665	-0.740	0.036
H6	-0.719	-1.811	-0.027
H7	0.931	1.929	-0.830
H8	-0.678	1.781	-0.017
H9	0.840	1.797	0.963
H10	2.375	-0.428	-0.754
H11	2.135	-0.548	1.022
H12	1.476	-1.823	-0.063

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2527	1.4353	2.5073	2.5511	1.1245	3.2976	2.4889	3.1876	3.3543	3.1970	2.6159
O2	1.2527		2.3742	2.8528	3.7111	2.1211	3.6722	2.3098	3.5432	4.4497	4.2674	3.8678
N3	1.4353	2.3742		1.4876	1.4860	2.1020	2.1497	2.0862	2.1581	2.1417	2.1589	2.1155
C4	2.5073	2.8528	1.4876		2.5522	3.4560	1.1068	1.1050	1.1082	2.8539	2.8558	3.4667
C5	2.5511	3.7111	1.4860	2.5522		2.6142	2.9006	3.4423	2.8241	1.1073	1.1096	1.1037
H6	1.1245	2.1211	2.1020	3.4560	2.6142		4.1663	3.5926	4.0532	3.4663	3.2930	2.1956
H7	3.2976	3.6722	2.1497	1.1068	2.9006	4.1663		1.8091	1.7999	2.7649	3.3192	3.8685
H8	2.4889	2.3098	2.0862	1.1050	3.4423	3.5926	1.8091		1.8067	3.8397	3.7973	4.1993
H9	3.1876	3.5432	2.1581	1.1082	2.8241	4.0532	1.7999	1.8067		3.2019	2.6794	3.8158
H10	3.3543	4.4497	2.1417	2.8539	1.1073	3.4663	2.7649	3.8397	3.2019		1.7967	1.7980
H11	3.1970	4.2674	2.1589	2.8558	1.1096	3.2930	3.3192	3.7973	2.6794	1.7967		1.7995
H12	2.6159	3.8678	2.1155	3.4667	1.1037	2.1956	3.8685	4.1993	3.8158	1.7980	1.7995

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	118.130	C1	N3	C5	121.671
O2	C1	N3	123.930	O2	C1	H6	126.229
N3	C1	H6	109.807	N3	C4	H7	111.056
N3	C4	H8	106.215	N3	C4	H9	111.645
N3	C5	H10	110.501	N3	C5	H11	111.743
N3	C5	H12	108.652	C4	N3	C5	118.245
H7	C4	H8	109.754	H7	C4	H9	108.696
H8	C4	H9	109.439	H10	C5	H11	108.282
H10	C5	H12	108.818	H11	C5	H12	108.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.142
2	O	-0.221
3	N	-0.232
4	C	-0.137
5	C	-0.133
6	H	0.056
7	H	0.082
8	H	0.106
9	H	0.079
10	H	0.086
11	H	0.082
12	H	0.091

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

	x	y	z	Total
	2.576	-0.210	0.187	2.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.807	-0.112	0.222
y	-0.112	-26.088	-0.006
z	0.222	-0.006	-28.665

Traceless
	x	y	z
x	-4.431	-0.112	0.222
y	-0.112	4.148	-0.006
z	0.222	-0.006	0.283

Polar
3z²-r²	0.566
x²-y²	-5.719
xy	-0.112
xz	0.222
yz	-0.006

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

	x	y	z
x	5.026	0.136	-0.058
y	0.136	3.722	-0.008
z	-0.058	-0.008	2.024

<r²> (average value of r²) Å²

<r²>	127.682
(<r²>)^1/2	11.300

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)