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	hartrees
Energy at 0K	-248.226230
Energy at 298.15K	-248.234517
HF Energy	-248.226230
Nuclear repulsion energy	180.251410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3058	1.05
2	A'	3063	3028	14.22
3	A'	2960	2927	63.38
4	A'	2951	2918	56.30
5	A'	2883	2850	95.70
6	A'	1716	1697	457.13
7	A'	1494	1477	22.63
8	A'	1454	1437	16.25
9	A'	1416	1399	5.13
10	A'	1387	1371	16.00
11	A'	1381	1365	25.38
12	A'	1366	1350	42.16
13	A'	1247	1233	23.36
14	A'	1066	1053	103.64
15	A'	1046	1034	2.46
16	A'	858	849	1.03
17	A'	642	634	6.43
18	A'	382	377	1.81
19	A'	307	304	11.15
20	A"	3018	2983	15.28
21	A"	3007	2973	46.74
22	A"	1452	1436	20.02
23	A"	1431	1414	4.52
24	A"	1134	1121	1.95
25	A"	1088	1075	0.11
26	A"	957	946	0.78
27	A"	332	328	14.58
28	A"	234	231	1.40
29	A"	174	172	0.09
30	A"	120	119	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.828	0.000
O2	0.202	-1.957	0.000
N3	0.000	0.352	0.000
C4	-1.455	0.341	0.000
C5	0.672	1.640	0.000
H6	1.803	-0.658	0.000
H7	-1.787	-0.707	0.000
H8	-1.849	0.853	0.897
H9	-1.849	0.853	-0.897
H10	1.763	1.484	0.000
H11	0.402	2.228	-0.896
H12	0.402	2.228	0.896

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2337	1.3721	2.4520	2.4680	1.1164	2.4895	3.1820	3.1820	2.5450	3.1991	3.1991
O2	1.2337		2.3178	2.8333	3.6272	2.0621	2.3488	3.5922	3.5922	3.7786	4.2849	4.2849
N3	1.3721	2.3178		1.4555	1.4525	2.0665	2.0771	2.1149	2.1149	2.0949	2.1179	2.1179
C4	2.4520	2.8333	1.4555		2.4926	3.4081	1.0993	1.1051	1.1051	3.4151	2.7958	2.7958
C5	2.4680	3.6272	1.4525	2.4926		2.5605	3.3991	2.7890	2.7890	1.1015	1.1057	1.1057
H6	1.1164	2.0621	2.0665	3.4081	2.5605		3.5902	4.0523	4.0523	2.1423	3.3308	3.3308
H7	2.4895	2.3488	2.0771	1.0993	3.3991	3.5902		1.8005	1.8005	4.1714	3.7699	3.7699
H8	3.1820	3.5922	2.1149	1.1051	2.7890	4.0523	1.8005		1.7942	3.7742	3.1898	2.6380
H9	3.1820	3.5922	2.1149	1.1051	2.7890	4.0523	1.8005	1.7942		3.7742	2.6380	3.1898
H10	2.5450	3.7786	2.0949	3.4151	1.1015	2.1423	4.1714	3.7742	3.7742		1.7909	1.7909
H11	3.1991	4.2849	2.1179	2.7958	1.1057	3.3308	3.7699	3.1898	2.6380	1.7909		1.7924
H12	3.1991	4.2849	2.1179	2.7958	1.1057	3.3308	3.7699	2.6380	3.1898	1.7909	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.232	C1	N3	C5	121.771
O2	C1	N3	125.531	O2	C1	H6	122.597
N3	C1	H6	111.872	N3	C4	H7	107.974
N3	C4	H8	110.629	N3	C4	H9	110.629
N3	C5	H10	109.456	N3	C5	H11	111.043
N3	C5	H12	111.043	C4	N3	C5	117.997
H7	C4	H8	109.528	H7	C4	H9	109.528
H8	C4	H9	108.541	H10	C5	H11	108.462
H10	C5	H12	108.462	H11	C5	H12	108.297

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: PBEPBE/6-31+G**

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	0.178
2	O	-0.463
3	N	-0.035
4	C	-0.421
5	C	-0.423
6	H	0.107
7	H	0.211
8	H	0.168
9	H	0.168
10	H	0.164
11	H	0.173
12	H	0.173

	x	y	z	Total
	0.098	4.182	0.000	4.183
CHELPG
AIM
ESP

	x	y	z
x	7.765	-0.262	0.000
y	-0.262	9.526	0.000
z	0.000	0.000	5.528

<r²>	125.879
(<r²>)^1/2	11.220

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)