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	hartrees
Energy at 0K	-248.392503
Energy at 298.15K	-248.400889
HF Energy	-248.392503
Nuclear repulsion energy	181.905731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3046	0.28
2	A'	3166	2998	14.93
3	A'	3070	2907	51.71
4	A'	3065	2903	35.45
5	A'	3037	2876	85.85
6	A'	1851	1753	463.62
7	A'	1575	1492	34.21
8	A'	1537	1455	14.78
9	A'	1500	1420	5.41
10	A'	1476	1397	53.42
11	A'	1453	1376	18.86
12	A'	1449	1372	58.09
13	A'	1330	1260	40.33
14	A'	1122	1062	110.85
15	A'	1102	1044	5.50
16	A'	906	858	2.63
17	A'	676	640	8.11
18	A'	400	379	1.50
19	A'	332	315	11.85
20	A"	3127	2962	0.50
21	A"	3123	2957	59.46
22	A"	1527	1446	17.76
23	A"	1509	1429	3.18
24	A"	1193	1130	2.89
25	A"	1145	1084	0.11
26	A"	1041	986	0.76
27	A"	340	322	19.37
28	A"	249	236	2.08
29	A"	169	160	0.62
30	A"	89	84	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.819	0.000
O2	0.219	-1.932	0.000
N3	0.000	0.346	0.000
C4	-1.447	0.321	0.000
C5	0.649	1.635	0.000
H6	1.795	-0.644	0.000
H7	-1.766	-0.721	0.000
H8	-1.840	0.826	0.890
H9	-1.840	0.826	-0.890
H10	1.734	1.500	0.000
H11	0.370	2.213	-0.889
H12	0.370	2.213	0.889

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2132	1.3607	2.4330	2.4549	1.1066	2.4698	3.1559	3.1559	2.5380	3.1777	3.1777
O2	1.2132		2.2888	2.8022	3.5930	2.0353	2.3249	3.5549	3.5549	3.7511	4.2425	4.2425
N3	1.3607	2.2888		1.4474	1.4431	2.0498	2.0633	2.0993	2.0993	2.0822	2.1009	2.1009
C4	2.4330	2.8022	1.4474		2.4742	3.3825	1.0897	1.0962	1.0962	3.3921	2.7703	2.7703
C5	2.4549	3.5930	1.4431	2.4742		2.5508	3.3740	2.7643	2.7643	1.0928	1.0966	1.0966
H6	1.1066	2.0353	2.0498	3.3825	2.5508		3.5613	4.0202	4.0202	2.1445	3.3143	3.3143
H7	2.4698	2.3249	2.0633	1.0897	3.3740	3.5613		1.7866	1.7866	4.1445	3.7369	3.7369
H8	3.1559	3.5549	2.0993	1.0962	2.7643	4.0202	1.7866		1.7807	3.7436	3.1582	2.6093
H9	3.1559	3.5549	2.0993	1.0962	2.7643	4.0202	1.7866	1.7807		3.7436	2.6093	3.1582
H10	2.5380	3.7511	2.0822	3.3921	1.0928	2.1445	4.1445	3.7436	3.7436		1.7772	1.7772
H11	3.1777	4.2425	2.1009	2.7703	1.0966	3.3143	3.7369	3.1582	2.6093	1.7772		1.7779
H12	3.1777	4.2425	2.1009	2.7703	1.0966	3.3143	3.7369	2.6093	3.1582	1.7772	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.064	C1	N3	C5	122.201
O2	C1	N3	125.464	O2	C1	H6	122.585
N3	C1	H6	111.951	N3	C4	H7	107.995
N3	C4	H8	110.479	N3	C4	H9	110.479
N3	C5	H10	109.615	N3	C5	H11	110.891
N3	C5	H12	110.891	C4	N3	C5	117.736
H7	C4	H8	109.629	H7	C4	H9	109.629
H8	C4	H9	108.619	H10	C5	H11	108.531
H10	C5	H12	108.531	H11	C5	H12	108.313

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: M06-2X/6-31G*

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	0.378
2	O	-0.489
3	N	-0.422
4	C	-0.348
5	C	-0.336
6	H	0.120
7	H	0.224
8	H	0.170
9	H	0.170
10	H	0.182
11	H	0.176
12	H	0.176

	x	y	z	Total
	0.173	3.841	0.000	3.845
CHELPG
AIM
ESP

	x	y	z
x	6.454	-0.242	0.000
y	-0.242	7.710	0.000
z	0.000	0.000	4.395

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)