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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-248.614384
Energy at 298.15K	-248.622773
HF Energy	-248.614384
Nuclear repulsion energy	181.610894

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3040	1.60
2	A'	3102	3004	18.33
3	A'	3009	2914	62.43
4	A'	3001	2906	45.98
5	A'	2928	2835	96.30
6	A'	1755	1699	427.85
7	A'	1547	1498	15.69
8	A'	1513	1465	11.90
9	A'	1468	1422	6.97
10	A'	1436	1390	6.10
11	A'	1426	1381	28.14
12	A'	1408	1364	67.19
13	A'	1273	1232	34.79
14	A'	1095	1060	112.26
15	A'	1076	1042	3.23
16	A'	866	838	1.43
17	A'	653	633	7.39
18	A'	374	363	1.67
19	A'	311	301	11.73
20	A"	3056	2959	19.37
21	A"	3048	2951	55.14
22	A"	1509	1461	11.59
23	A"	1487	1440	3.49
24	A"	1175	1138	3.20
25	A"	1128	1093	0.13
26	A"	1009	977	0.11
27	A"	341	330	14.48
28	A"	225	218	1.25
29	A"	178	173	0.15
30	A"	132	128	0.19

Unscaled Zero Point Vibrational Energy (zpe) 22335.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 21627.0 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 TPSSh/cc-pVTZ

A	B	C
0.29717	0.14008	0.09875

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.827	0.000
O2	0.208	-1.941	0.000
N3	0.000	0.344	0.000
C4	-1.454	0.345	0.000
C5	0.670	1.626	0.000
H6	1.786	-0.651	0.000
H7	-1.782	-0.691	0.000
H8	-1.840	0.850	0.890
H9	-1.840	0.850	-0.890
H10	1.748	1.464	0.000
H11	0.404	2.211	-0.887
H12	0.404	2.211	0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2151	1.3609	2.4460	2.4526	1.1066	2.4789	3.1659	3.1659	2.5218	3.1774	3.1774
O2	1.2151		2.2945	2.8260	3.5962	2.0379	2.3495	3.5743	3.5743	3.7367	4.2495	4.2495
N3	1.3609	2.2945		1.4537	1.4459	2.0446	2.0610	2.1057	2.1057	2.0757	2.1056	2.1056
C4	2.4460	2.8260	1.4537		2.4796	3.3893	1.0872	1.0936	1.0936	3.3913	2.7783	2.7783
C5	2.4526	3.5962	1.4459	2.4796		2.5358	3.3732	2.7736	2.7736	1.0903	1.0953	1.0953
H6	1.1066	2.0379	2.0446	3.3893	2.5358		3.5680	4.0243	4.0243	2.1154	3.2992	3.2992
H7	2.4789	2.3495	2.0610	1.0872	3.3732	3.5680		1.7807	1.7807	4.1357	3.7400	3.7400
H8	3.1659	3.5743	2.1057	1.0936	2.7736	4.0243	1.7807		1.7794	3.7474	3.1697	2.6247
H9	3.1659	3.5743	2.1057	1.0936	2.7736	4.0243	1.7807	1.7794		3.7474	2.6247	3.1697
H10	2.5218	3.7367	2.0757	3.3913	1.0903	2.1154	4.1357	3.7474	3.7474		1.7746	1.7746
H11	3.1774	4.2495	2.1056	2.7783	1.0953	3.2992	3.7400	3.1697	2.6247	1.7746		1.7747
H12	3.1774	4.2495	2.1056	2.7783	1.0953	3.2992	3.7400	2.6247	3.1697	1.7746	1.7747

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.663	C1	N3	C5	121.783
O2	C1	N3	125.827	O2	C1	H6	122.676
N3	C1	H6	111.497	N3	C4	H7	107.536
N3	C4	H8	110.721	N3	C4	H9	110.721
N3	C5	H10	109.053	N3	C5	H11	111.163
N3	C5	H12	111.163	C4	N3	C5	117.554
H7	C4	H8	109.479	H7	C4	H9	109.479
H8	C4	H9	108.882	H10	C5	H11	108.582
H10	C5	H12	108.582	H11	C5	H12	108.227

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.161
2	O	-0.357
3	N	-0.048
4	C	-0.142
5	C	-0.115
6	H	0.025
7	H	0.107
8	H	0.073
9	H	0.073
10	H	0.077
11	H	0.073
12	H	0.073

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

	x	y	z	Total
	0.152	3.934	0.000	3.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.611	-0.159	0.000
y	-0.159	8.832	0.000
z	0.000	0.000	5.317

<r²> (average value of r²) Å²

<r²>	123.893
(<r²>)^1/2	11.131

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-248.614383
Energy at 298.15K	-248.622768
HF Energy	-248.614383
Nuclear repulsion energy	181.604079

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3039	1.55
2	A	3105	3006	18.12
3	A	3057	2960	19.89
4	A	3049	2952	54.57
5	A	3010	2915	62.07
6	A	3002	2907	46.37
7	A	2931	2838	96.21
8	A	1754	1698	427.57
9	A	1546	1497	15.61
10	A	1513	1465	11.72
11	A	1509	1461	11.72
12	A	1487	1440	3.36
13	A	1469	1422	7.08
14	A	1435	1389	6.26
15	A	1426	1381	27.29
16	A	1408	1364	68.23
17	A	1273	1232	34.99
18	A	1176	1138	3.17
19	A	1128	1093	0.13
20	A	1095	1060	111.54
21	A	1075	1041	3.33
22	A	1009	977	0.12
23	A	866	838	1.41
24	A	653	632	7.41
25	A	376	364	1.73
26	A	341	330	14.52
27	A	310	301	11.65
28	A	226	218	1.27
29	A	177	171	0.12
30	A	131	126	0.20

Unscaled Zero Point Vibrational Energy (zpe) 22336.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 21628.8 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 TPSSh/cc-pVTZ

A	B	C
0.29705	0.14009	0.09874

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.864	-0.644	-0.000
O2	-1.949	-0.097	-0.000
N3	0.345	-0.019	0.000
C4	0.423	1.430	0.000
C5	1.587	-0.762	0.000
H6	-0.749	-1.745	-0.000
H7	0.953	1.787	-0.888
H8	-0.592	1.820	-0.000
H9	0.953	1.787	0.889
H10	2.184	-0.530	-0.888
H11	2.184	-0.530	0.888
H12	1.364	-1.830	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2151	1.3610	2.4410	2.4532	1.1065	3.1624	2.4789	3.1624	3.1763	3.1766	2.5241
O2	1.2151		2.2950	2.8208	3.5973	2.0380	3.5721	2.3482	3.5717	4.2490	4.2491	3.7390
N3	1.3610	2.2950		1.4509	1.4472	2.0436	2.1023	2.0637	2.1025	2.1052	2.1051	2.0785
C4	2.4410	2.8208	1.4509		2.4820	3.3843	1.0944	1.0877	1.0944	2.7807	2.7804	3.3933
C5	2.4532	3.5973	1.4472	2.4820		2.5340	2.7729	3.3787	2.7735	1.0949	1.0949	1.0906
H6	1.1065	2.0380	2.0436	3.3843	2.5340		4.0199	3.5680	4.0201	3.2963	3.2967	2.1154
H7	3.1624	3.5721	2.1023	1.0944	2.7729	4.0199		1.7828	1.7772	2.6239	3.1681	3.7472
H8	2.4789	2.3482	2.0637	1.0877	3.3787	3.5680	1.7828		1.7828	3.7442	3.7442	4.1413
H9	3.1624	3.5717	2.1025	1.0944	2.7735	4.0201	1.7772	1.7828		3.1693	2.6242	3.7475
H10	3.1763	4.2490	2.1052	2.7807	1.0949	3.2963	2.6239	3.7442	3.1693		1.7754	1.7746
H11	3.1766	4.2491	2.1051	2.7804	1.0949	3.2967	3.1681	3.7442	2.6242	1.7754		1.7746
H12	2.5241	3.7390	2.0785	3.3933	1.0906	2.1154	3.7472	4.1413	3.7475	1.7746	1.7746

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.442	C1	N3	C5	121.726
O2	C1	N3	125.880	O2	C1	H6	122.704
N3	C1	H6	111.416	N3	C4	H7	110.590
N3	C4	H8	107.916	N3	C4	H9	110.603
N3	C5	H10	111.056	N3	C5	H11	111.049
N3	C5	H12	109.163	C4	N3	C5	117.832
H7	C4	H8	109.575	H7	C4	H9	108.572
H8	C4	H9	109.573	H10	C5	H11	108.340
H10	C5	H12	108.585	H11	C5	H12	108.582

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.161
2	O	-0.357
3	N	-0.048
4	C	-0.142
5	C	-0.115
6	H	0.026
7	H	0.073
8	H	0.107
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.077

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

	x	y	z	Total
	-3.925	-0.333	-0.001	3.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.844	-0.102	0.000
y	-0.102	7.598	0.000
z	0.000	0.000	5.317

<r²> (average value of r²) Å²

<r²>	123.900
(<r²>)^1/2	11.131

Conformer 3 (CS methyls geared)

Jump to S1C1 S1C2

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-248.610683
Energy at 298.15K
HF Energy	-248.610683
Nuclear repulsion energy	181.310494

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3039	1.34
2	A'	3122	3023	12.96
3	A'	3018	2922	48.47
4	A'	3009	2914	53.28
5	A'	2924	2832	91.48
6	A'	1756	1700	390.75
7	A'	1531	1483	36.52
8	A'	1518	1469	5.12
9	A'	1472	1425	11.74
10	A'	1436	1391	4.32
11	A'	1422	1377	1.39
12	A'	1398	1354	104.77
13	A'	1269	1229	27.27
14	A'	1100	1065	75.89
15	A'	1070	1036	28.02
16	A'	861	833	2.19
17	A'	651	631	6.28
18	A'	373	361	1.27
19	A'	300	290	11.59
20	A"	3069	2972	23.51
21	A"	3059	2962	43.24
22	A"	1512	1464	2.32
23	A"	1501	1453	9.69
24	A"	1161	1124	1.53
25	A"	1127	1092	0.02
26	A"	1013	981	0.00
27	A"	327	316	16.33
28	A"	194	188	1.06
29	A"	136	132	0.09
30	A"	206i	199i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 22130.1 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 21428.5 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 TPSSh/cc-pVTZ

A	B	C
0.29275	0.14040	0.09842

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.838	0.000
O2	0.156	-1.943	0.000
N3	0.000	0.348	0.000
C4	-1.453	0.374	0.000
C5	0.738	1.606	0.000
H6	1.761	-0.688	0.000
H7	-1.800	-0.657	0.000
H8	-1.833	0.885	0.889
H9	-1.833	0.885	-0.889
H10	0.024	2.428	0.000
H11	1.367	1.705	0.889
H12	1.367	1.705	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2158	1.3596	2.4392	2.4452	1.1072	2.4708	3.1617	3.1617	3.3287	2.7846	2.7846
O2	1.2158		2.2966	2.8211	3.5962	2.0370	2.3416	3.5704	3.5704	4.3734	3.9454	3.9454
N3	1.3596	2.2966		1.4528	1.4581	2.0434	2.0615	2.1069	2.1069	2.0804	2.1213	2.1213
C4	2.4392	2.8211	1.4528		2.5130	3.3847	1.0877	1.0940	1.0940	2.5302	3.2420	3.2420
C5	2.4452	3.5962	1.4581	2.5130		2.5119	3.3999	2.8141	2.8141	1.0888	1.0933	1.0933
H6	1.1072	2.0370	2.0434	3.3847	2.5119		3.5612	4.0229	4.0229	3.5677	2.5836	2.5836
H7	2.4708	2.3416	2.0615	1.0877	3.3999	3.5612		1.7802	1.7802	3.5841	4.0494	4.0494
H8	3.1617	3.5704	2.1069	1.0940	2.8141	4.0229	1.7802		1.7787	2.5734	3.3031	3.7513
H9	3.1617	3.5704	2.1069	1.0940	2.8141	4.0229	1.7802	1.7787		2.5734	3.7513	3.3031
H10	3.3287	4.3734	2.0804	2.5302	1.0888	3.5677	3.5841	2.5734	2.5734		1.7647	1.7647
H11	2.7846	3.9454	2.1213	3.2420	1.0933	2.5836	4.0494	3.3031	3.7513	1.7647		1.7776
H12	2.7846	3.9454	2.1213	3.2420	1.0933	2.5836	4.0494	3.7513	3.3031	1.7647	1.7776

picture of dimethylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.257	C1	N3	C5	120.367
O2	C1	N3	126.092	O2	C1	H6	122.463
N3	C1	H6	111.444	N3	C4	H7	107.607
N3	C4	H8	110.853	N3	C4	H9	110.853
N3	C5	H10	108.667	N3	C5	H11	111.694
N3	C5	H12	111.694	C4	N3	C5	119.376
H7	C4	H8	109.367	H7	C4	H9	109.367
H8	C4	H9	108.767	H10	C5	H11	107.939
H10	C5	H12	107.939	H11	C5	H12	108.768

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.169
2	O	-0.359
3	N	-0.058
4	C	-0.141
5	C	-0.131
6	H	0.019
7	H	0.103
8	H	0.074
9	H	0.074
10	H	0.078
11	H	0.085
12	H	0.085

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

	x	y	z	Total
	0.191	4.050	0.000	4.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.637	-0.066	0.000
y	-0.066	8.553	0.000
z	0.000	0.000	5.299

<r²> (average value of r²) Å²

<r²>	124.220
(<r²>)^1/2	11.145

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

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All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: TPSSh/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)