CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A
1	3	no	CS methyls geared	¹A^'

Conformer 1 (CS)

Jump to S1C2 S1C3

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-247.087490
Energy at 298.15K	-247.096000
HF Energy	-247.087490
Nuclear repulsion energy	183.365811

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	2991	2.76
2	A'	3253	2943	30.17
3	A'	3160	2859	65.43
4	A'	3150	2850	80.01
5	A'	3146	2846	43.32
6	A'	1909	1727	644.62
7	A'	1663	1504	43.11
8	A'	1628	1473	6.32
9	A'	1604	1451	15.97
10	A'	1572	1422	28.88
11	A'	1564	1415	18.86
12	A'	1539	1392	127.33
13	A'	1391	1258	55.72
14	A'	1188	1075	143.16
15	A'	1173	1061	15.04
16	A'	930	841	4.72
17	A'	708	641	9.77
18	A'	425	384	1.71
19	A'	347	314	13.55
20	A"	3195	2891	31.78
21	A"	3193	2889	58.27
22	A"	1621	1466	14.27
23	A"	1600	1447	3.19
24	A"	1278	1156	5.46
25	A"	1228	1111	0.00
26	A"	1162	1051	1.18
27	A"	346	313	26.81
28	A"	243	220	0.82
29	A"	157	142	0.10
30	A"	82	75	0.14

Unscaled Zero Point Vibrational Energy (zpe) 23881.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 21603.3 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 HF/daug-cc-pVTZ

A	B	C
0.30136	0.14274	0.10046

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	-0.822	0.000
O2	0.211	-1.917	0.000
N3	0.000	0.334	0.000
C4	-1.445	0.343	0.000
C5	0.669	1.609	0.000
H6	1.763	-0.669	0.000
H7	-1.805	-0.671	0.000
H8	-1.820	0.855	0.880
H9	-1.820	0.855	-0.880
H10	1.741	1.469	0.000
H11	0.402	2.187	-0.879
H12	0.402	2.187	0.879

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1926	1.3429	2.4263	2.4309	1.0904	2.4928	3.1387	3.1387	2.5230	3.1468	3.1468
O2	1.1926		2.2610	2.8016	3.5557	1.9911	2.3698	3.5469	3.5469	3.7153	4.2010	4.2010
N3	1.3429	2.2610		1.4451	1.4400	2.0289	2.0659	2.0875	2.0875	2.0778	2.0895	2.0895
C4	2.4263	2.8016	1.4451		2.4647	3.3641	1.0760	1.0848	1.0848	3.3788	2.7541	2.7541
C5	2.4309	3.5557	1.4400	2.4647		2.5276	3.3648	2.7462	2.7462	1.0802	1.0848	1.0848
H6	1.0904	1.9911	2.0289	3.3641	2.5276		3.5680	3.9921	3.9921	2.1388	3.2837	3.2837
H7	2.4928	2.3698	2.0659	1.0760	3.3648	3.5680		1.7613	1.7613	4.1413	3.7164	3.7164
H8	3.1387	3.5469	2.0875	1.0848	2.7462	3.9921	1.7613		1.7600	3.7189	3.1316	2.5913
H9	3.1387	3.5469	2.0875	1.0848	2.7462	3.9921	1.7613	1.7600		3.7189	2.5913	3.1316
H10	2.5230	3.7153	2.0778	3.3788	1.0802	2.1388	4.1413	3.7189	3.7189		1.7543	1.7543
H11	3.1468	4.2010	2.0895	2.7541	1.0848	3.2837	3.7164	3.1316	2.5913	1.7543		1.7570
H12	3.1468	4.2010	2.0895	2.7541	1.0848	3.2837	3.7164	2.5913	3.1316	1.7543	1.7570

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.935	C1	N3	C5	121.704
O2	C1	N3	126.078	O2	C1	H6	121.353
N3	C1	H6	112.569	N3	C4	H7	109.192
N3	C4	H8	110.398	N3	C4	H9	110.398
N3	C5	H10	110.255	N3	C5	H11	110.918
N3	C5	H12	110.918	C4	N3	C5	117.361
H7	C4	H8	109.200	H7	C4	H9	109.200
H8	C4	H9	108.428	H10	C5	H11	108.248
H10	C5	H12	108.248	H11	C5	H12	108.158

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.091
2	O	-1.475
3	N	0.696
4	C	-2.450
5	C	-1.908
6	H	1.617
7	H	0.736
8	H	0.561
9	H	0.561
10	H	0.842
11	H	0.455
12	H	0.455

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

	x	y	z	Total
	0.396	4.223	0.000	4.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.370	0.489	0.000
y	0.489	-38.028	0.000
z	0.000	0.000	-31.042

Traceless
	x	y	z
x	7.165	0.489	0.000
y	0.489	-8.822	0.000
z	0.000	0.000	1.656

Polar
3z²-r²	3.313
x²-y²	10.658
xy	0.489
xz	0.000
yz	0.000

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

	x	y	z
x	7.140	-0.110	0.000
y	-0.110	8.266	0.000
z	0.000	0.000	5.448

<r²> (average value of r²) Å²

<r²>	122.443
(<r²>)^1/2	11.065

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-247.087487
Energy at 298.15K	-247.096006
HF Energy	-247.087487
Nuclear repulsion energy	183.364875

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	2990	2.76
2	A	3252	2942	30.19
3	A	3195	2890	27.92
4	A	3193	2889	62.29
5	A	3160	2858	66.17
6	A	3150	2849	73.08
7	A	3145	2845	49.49
8	A	1909	1726	643.23
9	A	1663	1504	42.89
10	A	1628	1473	6.35
11	A	1621	1466	14.28
12	A	1604	1451	15.99
13	A	1600	1447	3.19
14	A	1572	1422	27.79
15	A	1564	1415	20.13
16	A	1539	1392	127.69
17	A	1391	1259	55.55
18	A	1278	1156	5.46
19	A	1228	1111	0.00
20	A	1188	1075	143.36
21	A	1174	1062	15.68
22	A	1163	1052	1.17
23	A	930	841	4.84
24	A	708	640	9.73
25	A	425	384	1.70
26	A	348	314	13.53
27	A	347	314	26.80
28	A	244	221	0.84
29	A	160	144	0.11
30	A	84	76	0.13

Unscaled Zero Point Vibrational Energy (zpe) 23882.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 21604.0 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 HF/daug-cc-pVTZ

A	B	C
0.30141	0.14274	0.10046

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.863	-0.631	0.000
O2	-1.926	-0.090	-0.000
N3	0.334	-0.021	0.000
C4	0.433	1.420	-0.000
C5	1.564	-0.769	-0.000
H6	-0.779	-1.718	-0.000
H7	0.967	1.763	-0.880
H8	-0.557	1.843	0.000
H9	0.967	1.763	0.880
H10	2.157	-0.539	-0.879
H11	2.157	-0.539	0.879
H12	1.356	-1.829	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1927	1.3433	2.4263	2.4311	1.0906	3.1391	2.4932	3.1392	3.1469	3.1469	2.5222
O2	1.1927		2.2609	2.8013	3.5557	1.9914	3.5468	2.3696	3.5470	4.2009	4.2009	3.7147
N3	1.3433	2.2609		1.4445	1.4401	2.0297	2.0874	2.0659	2.0874	2.0894	2.0894	2.0775
C4	2.4263	2.8013	1.4445		2.4643	3.3644	1.0848	1.0761	1.0848	2.7536	2.7536	3.3781
C5	2.4311	3.5557	1.4401	2.4643		2.5283	2.7461	3.3648	2.7460	1.0848	1.0848	1.0803
H6	1.0906	1.9914	2.0297	3.3644	2.5283		3.9928	3.5686	3.9929	3.2842	3.2843	2.1384
H7	3.1391	3.5468	2.0874	1.0848	2.7461	3.9928		1.7614	1.7593	2.5910	3.1313	3.7187
H8	2.4932	2.3696	2.0659	1.0761	3.3648	3.5686	1.7614		1.7614	3.7163	3.7162	4.1409
H9	3.1392	3.5470	2.0874	1.0848	2.7460	3.9929	1.7593	1.7614		3.1311	2.5909	3.7187
H10	3.1469	4.2009	2.0894	2.7536	1.0848	3.2842	2.5910	3.7163	3.1311		1.7572	1.7548
H11	3.1469	4.2009	2.0894	2.7536	1.0848	3.2843	3.1313	3.7162	2.5909	1.7572		1.7547
H12	2.5222	3.7147	2.0775	3.3781	1.0803	2.1384	3.7187	4.1409	3.7187	1.7548	1.7547

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.948	C1	N3	C5	121.689
O2	C1	N3	126.039	O2	C1	H6	121.364
N3	C1	H6	112.597	N3	C4	H7	110.427
N3	C4	H8	109.213	N3	C4	H9	110.424
N3	C5	H10	110.905	N3	C5	H11	110.904
N3	C5	H12	110.212	C4	N3	C5	117.363
H7	C4	H8	109.193	H7	C4	H9	108.364
H8	C4	H9	109.194	H10	C5	H11	108.169
H10	C5	H12	108.279	H11	C5	H12	108.279

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	O	-1.403
3	N	0.434
4	C	-2.050
5	C	-1.886
6	H	1.450
7	H	0.539
8	H	0.741
9	H	0.539
10	H	0.537
11	H	0.537
12	H	0.794

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

	x	y	z	Total
	4.187	-0.663	-0.000	4.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.045	0.187	-0.000
y	0.187	-27.351	0.000
z	-0.000	0.000	-31.046

Traceless
	x	y	z
x	-8.847	0.187	-0.000
y	0.187	7.195	0.000
z	-0.000	0.000	1.652

Polar
3z²-r²	3.305
x²-y²	-10.694
xy	0.187
xz	-0.000
yz	0.000

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

	x	y	z
x	8.276	0.039	0.000
y	0.039	7.131	0.000
z	0.000	0.000	5.448

<r²> (average value of r²) Å²

<r²>	122.440
(<r²>)^1/2	11.065

Conformer 3 (CS methyls geared)

Jump to S1C1 S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-247.084237
Energy at 298.15K
HF Energy	-247.084237
Nuclear repulsion energy	183.096413

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2988	2.92
2	A'	3261	2950	21.16
3	A'	3164	2862	62.86
4	A'	3154	2853	64.63
5	A'	3131	2832	62.29
6	A'	1914	1731	603.60
7	A'	1647	1490	56.39
8	A'	1632	1476	7.72
9	A'	1603	1450	18.49
10	A'	1570	1421	4.23
11	A'	1562	1413	1.62
12	A'	1527	1381	184.57
13	A'	1394	1261	42.23
14	A'	1202	1087	99.79
15	A'	1166	1055	50.46
16	A'	925	836	5.27
17	A'	708	640	9.02
18	A'	421	381	1.14
19	A'	336	304	13.73
20	A"	3208	2902	34.04
21	A"	3198	2893	52.67
22	A"	1624	1469	2.29
23	A"	1612	1459	11.85
24	A"	1266	1145	3.75
25	A"	1231	1113	0.10
26	A"	1166	1054	1.57
27	A"	338	306	27.45
28	A"	211	191	1.12
29	A"	106	96	0.11
30	A"	202i	183i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23687.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 21428.0 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 HF/daug-cc-pVTZ

A	B	C
0.29525	0.14362	0.10021

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	-0.838	0.000
O2	0.148	-1.921	0.000
N3	0.000	0.337	0.000
C4	-1.445	0.391	0.000
C5	0.751	1.577	0.000
H6	1.733	-0.714	0.000
H7	-1.831	-0.614	0.000
H8	-1.809	0.909	0.880
H9	-1.809	0.909	-0.880
H10	0.058	2.404	0.000
H11	1.376	1.668	0.881
H12	1.376	1.668	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1930	1.3420	2.4273	2.4166	1.0924	2.4895	3.1408	3.1408	3.2951	2.7544	2.7544
O2	1.1930		2.2632	2.8076	3.5492	1.9923	2.3720	3.5517	3.5517	4.3260	3.8946	3.8946
N3	1.3420	2.2632		1.4465	1.4491	2.0275	2.0639	2.0917	2.0917	2.0675	2.1073	2.1073
C4	2.4273	2.8076	1.4465		2.4964	3.3654	1.0763	1.0844	1.0844	2.5130	3.2203	3.2203
C5	2.4166	3.5492	1.4491	2.4964		2.4926	3.3867	2.7888	2.7888	1.0793	1.0837	1.0837
H6	1.0924	1.9923	2.0275	3.3654	2.4926		3.5662	3.9951	3.9951	3.5399	2.5653	2.5653
H7	2.4895	2.3720	2.0639	1.0763	3.3867	3.5662		1.7592	1.7592	3.5610	4.0342	4.0342
H8	3.1408	3.5517	2.0917	1.0844	2.7888	3.9951	1.7592		1.7605	2.5492	3.2749	3.7183
H9	3.1408	3.5517	2.0917	1.0844	2.7888	3.9951	1.7592	1.7605		2.5492	3.7183	3.2749
H10	3.2951	4.3260	2.0675	2.5130	1.0793	3.5399	3.5610	2.5492	2.5492		1.7475	1.7475
H11	2.7544	3.8946	2.1073	3.2203	1.0837	2.5653	4.0342	3.2749	3.7183	1.7475		1.7611
H12	2.7544	3.8946	2.1073	3.2203	1.0837	2.5653	4.0342	3.7183	3.2749	1.7475	1.7611

picture of dimethylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.980	C1	N3	C5	119.902
O2	C1	N3	126.350	O2	C1	H6	121.264
N3	C1	H6	112.386	N3	C4	H7	108.907
N3	C4	H8	110.668	N3	C4	H9	110.668
N3	C5	H10	108.830	N3	C5	H11	111.802
N3	C5	H12	111.802	C4	N3	C5	119.118
H7	C4	H8	109.015	H7	C4	H9	109.015
H8	C4	H9	108.533	H10	C5	H11	107.778
H10	C5	H12	107.778	H11	C5	H12	108.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.045
2	O	-1.458
3	N	0.424
4	C	-2.093
5	C	-1.786
6	H	1.345
7	H	0.743
8	H	0.541
9	H	0.541
10	H	0.422
11	H	0.637
12	H	0.637

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

	x	y	z	Total
	0.471	4.274	0.000	4.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.584	0.014	0.000
y	0.014	-37.726	0.000
z	0.000	0.000	-30.990

Traceless
	x	y	z
x	6.774	0.014	0.000
y	0.014	-8.439	0.000
z	0.000	0.000	1.665

Polar
3z²-r²	3.330
x²-y²	10.142
xy	0.014
xz	0.000
yz	0.000

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

	x	y	z
x	7.193	0.022	0.000
y	0.022	8.126	0.000
z	0.000	0.000	5.450

<r²> (average value of r²) Å²

<r²>	122.710
(<r²>)^1/2	11.077

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

	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 C3H7NO (dimethylformamide)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

All results from a given calculation for C₃H₇NO (dimethylformamide)