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	hartrees
Energy at 0K	-248.504966
Energy at 298.15K	-248.513400
HF Energy	-248.504966
Nuclear repulsion energy	182.283790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3041	1.43
2	A'	3146	3003	21.21
3	A'	3046	2907	61.70
4	A'	3036	2897	52.12
5	A'	2971	2835	106.64
6	A'	1819	1736	467.16
7	A'	1565	1494	30.63
8	A'	1524	1455	17.53
9	A'	1486	1418	5.51
10	A'	1459	1392	32.16
11	A'	1448	1382	12.89
12	A'	1431	1366	60.92
13	A'	1314	1254	34.83
14	A'	1113	1063	112.46
15	A'	1095	1045	3.40
16	A'	897	856	2.45
17	A'	673	642	7.81
18	A'	394	376	1.61
19	A'	325	310	11.82
20	A"	3099	2958	27.17
21	A"	3089	2948	57.35
22	A"	1521	1452	19.71
23	A"	1499	1431	4.22
24	A"	1189	1134	2.01
25	A"	1141	1089	0.10
26	A"	1026	979	0.09
27	A"	343	327	18.79
28	A"	235	224	1.65
29	A"	176	168	0.16
30	A"	122	117	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	-0.822	0.000
O2	0.208	-1.930	0.000
N3	0.000	0.347	0.000
C4	-1.443	0.332	0.000
C5	0.662	1.625	0.000
H6	1.785	-0.654	0.000
H7	-1.770	-0.705	0.000
H8	-1.837	0.835	0.888
H9	-1.837	0.835	-0.888
H10	1.742	1.480	0.000
H11	0.395	2.209	-0.887
H12	0.395	2.209	0.887

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2093	1.3578	2.4261	2.4466	1.1061	2.4639	3.1506	3.1506	2.5303	3.1714	3.1714
O2	1.2093		2.2868	2.8008	3.5839	2.0284	2.3269	3.5525	3.5525	3.7395	4.2371	4.2371
N3	1.3578	2.2868		1.4431	1.4390	2.0459	2.0589	2.0981	2.0981	2.0785	2.0996	2.0996
C4	2.4261	2.8008	1.4431		2.4702	3.3747	1.0873	1.0941	1.0941	3.3861	2.7724	2.7724
C5	2.4466	3.5839	1.4390	2.4702		2.5401	3.3677	2.7670	2.7670	1.0904	1.0947	1.0947
H6	1.1061	2.0284	2.0459	3.3747	2.5401		3.5547	4.0151	4.0151	2.1340	3.3032	3.3032
H7	2.4639	2.3269	2.0589	1.0873	3.3677	3.5547		1.7792	1.7792	4.1365	3.7366	3.7366
H8	3.1506	3.5525	2.0981	1.0941	2.7670	4.0151	1.7792		1.7761	3.7440	3.1650	2.6207
H9	3.1506	3.5525	2.0981	1.0941	2.7670	4.0151	1.7792	1.7761		3.7440	2.6207	3.1650
H10	2.5303	3.7395	2.0785	3.3861	1.0904	2.1340	4.1365	3.7440	3.7440		1.7702	1.7702
H11	3.1714	4.2371	2.0996	2.7724	1.0947	3.3032	3.7366	3.1650	2.6207	1.7702		1.7732
H12	3.1714	4.2371	2.0996	2.7724	1.0947	3.3032	3.7366	2.6207	3.1650	1.7702	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.010	C1	N3	C5	122.014
O2	C1	N3	125.854	O2	C1	H6	122.276
N3	C1	H6	111.870	N3	C4	H7	108.089
N3	C4	H8	110.816	N3	C4	H9	110.816
N3	C5	H10	109.745	N3	C5	H11	111.194
N3	C5	H12	111.194	C4	N3	C5	117.975
H7	C4	H8	109.293	H7	C4	H9	109.293
H8	C4	H9	108.511	H10	C5	H11	108.219
H10	C5	H12	108.219	H11	C5	H12	108.169

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: mPW1PW91/6-311G*

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	0.200
2	O	-0.380
3	N	-0.321
4	C	-0.543
5	C	-0.520
6	H	0.157
7	H	0.263
8	H	0.227
9	H	0.227
10	H	0.228
11	H	0.231
12	H	0.231

	x	y	z	Total
	0.186	3.914	0.000	3.919
CHELPG
AIM
ESP

	x	y	z
x	6.794	-0.183	0.000
y	-0.183	7.991	0.000
z	0.000	0.000	4.705

<r²>	123.132
(<r²>)^1/2	11.096

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)