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	hartrees
Energy at 0K	-248.368866
Energy at 298.15K	-248.377388
HF Energy	-248.368866
Nuclear repulsion energy	180.820362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3035	0.38
2	A'	3173	3003	17.52
3	A'	3065	2902	34.96
4	A'	3056	2893	64.85
5	A'	3051	2888	81.47
6	A'	1740	1647	378.61
7	A'	1584	1499	17.04
8	A'	1552	1469	15.88
9	A'	1511	1431	5.46
10	A'	1486	1406	22.82
11	A'	1459	1381	59.23
12	A'	1447	1369	24.32
13	A'	1307	1238	29.43
14	A'	1133	1072	106.63
15	A'	1110	1051	4.24
16	A'	896	848	1.48
17	A'	671	635	7.78
18	A'	402	380	1.90
19	A'	324	306	13.67
20	A"	3132	2965	24.96
21	A"	3124	2957	44.30
22	A"	1552	1470	24.79
23	A"	1530	1448	7.11
24	A"	1207	1143	2.16
25	A"	1154	1093	0.10
26	A"	1037	981	0.03
27	A"	364	344	30.26
28	A"	244	231	0.73
29	A"	179	169	0.01
30	A"	144	136	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.709	-0.811	0.000
O2	0.216	-1.951	0.000
N3	0.000	0.352	0.000
C4	-1.453	0.318	0.000
C5	0.653	1.647	0.000
H6	1.796	-0.647	0.000
H7	-1.763	-0.727	0.000
H8	-1.852	0.816	0.890
H9	-1.852	0.816	-0.890
H10	1.737	1.512	0.000
H11	0.377	2.225	-0.888
H12	0.377	2.225	0.888

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2420	1.3623	2.4395	2.4584	1.0990	2.4739	3.1625	3.1625	2.5399	3.1811	3.1811
O2	1.2420		2.3127	2.8161	3.6239	2.0486	2.3265	3.5668	3.5668	3.7819	4.2725	4.2725
N3	1.3623	2.3127		1.4537	1.4502	2.0555	2.0671	2.1066	2.1066	2.0885	2.1072	2.1072
C4	2.4395	2.8161	1.4537		2.4908	3.3898	1.0897	1.0950	1.0950	3.4064	2.7888	2.7888
C5	2.4584	3.6239	1.4502	2.4908		2.5630	3.3873	2.7855	2.7855	1.0920	1.0955	1.0955
H6	1.0990	2.0486	2.0555	3.3898	2.5630		3.5602	4.0305	4.0305	2.1599	3.3251	3.3251
H7	2.4739	2.3265	2.0671	1.0897	3.3873	3.5602		1.7834	1.7834	4.1548	3.7530	3.7530
H8	3.1625	3.5668	2.1066	1.0950	2.7855	4.0305	1.7834		1.7793	3.7627	3.1805	2.6373
H9	3.1625	3.5668	2.1066	1.0950	2.7855	4.0305	1.7834	1.7793		3.7627	2.6373	3.1805
H10	2.5399	3.7819	2.0885	3.4064	1.0920	2.1599	4.1548	3.7627	3.7627		1.7742	1.7742
H11	3.1811	4.2725	2.1072	2.7888	1.0955	3.3251	3.7530	3.1805	2.6373	1.7742		1.7763
H12	3.1811	4.2725	2.1072	2.7888	1.0955	3.3251	3.7530	2.6373	3.1805	1.7742	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.030	C1	N3	C5	121.844
O2	C1	N3	125.190	O2	C1	H6	121.992
N3	C1	H6	112.818	N3	C4	H7	107.868
N3	C4	H8	110.703	N3	C4	H9	110.703
N3	C5	H10	109.676	N3	C5	H11	110.973
N3	C5	H12	110.973	C4	N3	C5	118.126
H7	C4	H8	109.436	H7	C4	H9	109.436
H8	C4	H9	108.675	H10	C5	H11	108.401
H10	C5	H12	108.401	H11	C5	H12	108.336

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: mPW1PW91/6-31G

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	0.362
2	O	-0.475
3	N	-0.542
4	C	-0.318
5	C	-0.305
6	H	0.140
7	H	0.228
8	H	0.178
9	H	0.178
10	H	0.185
11	H	0.184
12	H	0.184

	x	y	z	Total
	0.174	4.343	0.000	4.346
CHELPG
AIM
ESP

	x	y	z
x	6.268	-0.236	0.000
y	-0.236	7.780	0.000
z	0.000	0.000	4.174

<r²>	124.657
(<r²>)^1/2	11.165

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)