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	hartrees
Energy at 0K	-248.630155
Energy at 298.15K	-248.638555
HF Energy	-248.630155
Nuclear repulsion energy	181.834882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3046	1.27
2	A'	3106	3010	15.37
3	A'	3013	2919	59.30
4	A'	3003	2910	47.55
5	A'	2935	2843	86.13
6	A'	1758	1703	462.88
7	A'	1541	1493	21.83
8	A'	1505	1458	10.74
9	A'	1472	1426	8.12
10	A'	1442	1397	5.26
11	A'	1433	1388	12.67
12	A'	1413	1369	87.04
13	A'	1276	1236	33.74
14	A'	1096	1062	116.27
15	A'	1082	1049	5.22
16	A'	871	844	1.92
17	A'	660	640	7.07
18	A'	394	381	1.60
19	A'	320	310	11.45
20	A"	3056	2960	21.21
21	A"	3044	2949	45.14
22	A"	1501	1454	13.89
23	A"	1480	1434	3.80
24	A"	1178	1142	2.53
25	A"	1131	1096	0.11
26	A"	1022	990	0.03
27	A"	338	328	16.28
28	A"	233	226	0.97
29	A"	173	168	0.05
30	A"	119	116	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	-0.825	0.000
O2	0.206	-1.937	0.000
N3	0.000	0.344	0.000
C4	-1.450	0.342	0.000
C5	0.672	1.625	0.000
H6	1.782	-0.659	0.000
H7	-1.792	-0.689	0.000
H8	-1.836	0.851	0.886
H9	-1.836	0.851	-0.886
H10	1.749	1.474	0.000
H11	0.406	2.208	-0.885
H12	0.406	2.208	0.885

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2132	1.3585	2.4391	2.4501	1.1036	2.4869	3.1594	3.1594	2.5308	3.1729	3.1729
O2	1.2132		2.2903	2.8168	3.5920	2.0299	2.3554	3.5672	3.5672	3.7439	4.2434	4.2434
N3	1.3585	2.2903		1.4504	1.4460	2.0451	2.0680	2.1005	2.1005	2.0824	2.1030	2.1030
C4	2.4391	2.8168	1.4504		2.4797	3.3840	1.0853	1.0922	1.0922	3.3940	2.7769	2.7769
C5	2.4501	3.5920	1.4460	2.4797		2.5391	3.3792	2.7697	2.7697	1.0882	1.0928	1.0928
H6	1.1036	2.0299	2.0451	3.3840	2.5391		3.5742	4.0194	4.0194	2.1327	3.3012	3.3012
H7	2.4869	2.3554	2.0680	1.0853	3.3792	3.5742		1.7768	1.7768	4.1491	3.7420	3.7420
H8	3.1594	3.5672	2.1005	1.0922	2.7697	4.0194	1.7768		1.7719	3.7451	3.1625	2.6203
H9	3.1594	3.5672	2.1005	1.0922	2.7697	4.0194	1.7768	1.7719		3.7451	2.6203	3.1625
H10	2.5308	3.7439	2.0824	3.3940	1.0882	2.1327	4.1491	3.7451	3.7451		1.7687	1.7687
H11	3.1729	4.2434	2.1030	2.7769	1.0928	3.3012	3.7420	3.1625	2.6203	1.7687		1.7696
H12	3.1729	4.2434	2.1030	2.7769	1.0928	3.3012	3.7420	2.6203	3.1625	1.7687	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.496	C1	N3	C5	121.731
O2	C1	N3	125.802	O2	C1	H6	122.292
N3	C1	H6	111.906	N3	C4	H7	108.429
N3	C4	H8	110.619	N3	C4	H9	110.619
N3	C5	H10	109.707	N3	C5	H11	111.088
N3	C5	H12	111.088	C4	N3	C5	117.773
H7	C4	H8	109.368	H7	C4	H9	109.368
H8	C4	H9	108.419	H10	C5	H11	108.376
H10	C5	H12	108.376	H11	C5	H12	108.117

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.307
2	O	-0.432
3	N	-0.201
4	C	-0.120
5	C	-0.085
6	H	0.012
7	H	0.133
8	H	0.073
9	H	0.073
10	H	0.100
11	H	0.070
12	H	0.070

	x	y	z	Total
	0.163	4.040	0.000	4.043
CHELPG
AIM
ESP

	x	y	z
x	7.810	-0.176	0.000
y	-0.176	9.107	0.000
z	0.000	0.000	5.612

<r²>	124.062
(<r²>)^1/2	11.138

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)