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	hartrees
Energy at 0K	-247.081986
Energy at 298.15K	-247.090545
HF Energy	-247.081986
Nuclear repulsion energy	180.853744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3017	0.39
2	A'	3144	2986	15.11
3	A'	3057	2903	39.79
4	A'	3046	2893	38.96
5	A'	2988	2838	95.84
6	A'	1754	1666	296.87
7	A'	1600	1520	13.73
8	A'	1569	1490	21.58
9	A'	1507	1431	3.14
10	A'	1472	1398	32.12
11	A'	1447	1374	20.97
12	A'	1434	1362	55.56
13	A'	1290	1225	34.46
14	A'	1118	1062	126.85
15	A'	1100	1044	2.48
16	A'	889	844	1.16
17	A'	669	636	6.96
18	A'	387	367	1.81
19	A'	324	307	14.35
20	A"	3115	2958	28.15
21	A"	3101	2945	36.59
22	A"	1571	1492	21.86
23	A"	1547	1469	7.32
24	A"	1198	1138	1.19
25	A"	1149	1091	0.19
26	A"	1065	1012	0.04
27	A"	359	341	24.78
28	A"	235	223	2.76
29	A"	211	200	0.34
30	A"	160	152	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.715	-0.807	0.000
O2	0.229	-1.942	0.000
N3	0.000	0.355	0.000
C4	-1.458	0.293	0.000
C5	0.640	1.659	0.000
H6	1.800	-0.610	0.000
H7	-1.723	-0.766	0.000
H8	-1.867	0.780	0.892
H9	-1.867	0.780	-0.892
H10	1.726	1.527	0.000
H11	0.358	2.235	-0.890
H12	0.358	2.235	0.890

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2350	1.3642	2.4359	2.4674	1.1022	2.4384	3.1598	3.1598	2.5437	3.1893	3.1893
O2	1.2350		2.3079	2.7999	3.6246	2.0597	2.2781	3.5494	3.5494	3.7787	4.2723	4.2723
N3	1.3642	2.3079		1.4592	1.4532	2.0423	2.0551	2.1125	2.1125	2.0869	2.1105	2.1105
C4	2.4359	2.7999	1.4592		2.5036	3.3808	1.0919	1.0958	1.0958	3.4149	2.8031	2.8031
C5	2.4674	3.6246	1.4532	2.5036		2.5488	3.3861	2.8024	2.8024	1.0941	1.0966	1.0966
H6	1.1022	2.0597	2.0423	3.3808	2.5488		3.5261	4.0219	4.0219	2.1389	3.3116	3.3116
H7	2.4384	2.2781	2.0551	1.0919	3.3861	3.5261		1.7913	1.7913	4.1418	3.7582	3.7582
H8	3.1598	3.5494	2.1125	1.0958	2.8024	4.0219	1.7913		1.7844	3.7768	3.1998	2.6577
H9	3.1598	3.5494	2.1125	1.0958	2.8024	4.0219	1.7913	1.7844		3.7768	2.6577	3.1998
H10	2.5437	3.7787	2.0869	3.4149	1.0941	2.1389	4.1418	3.7768	3.7768		1.7791	1.7791
H11	3.1893	4.2723	2.1105	2.8031	1.0966	3.3116	3.7582	3.1998	2.6577	1.7791		1.7795
H12	3.1893	4.2723	2.1105	2.8031	1.0966	3.3116	3.7582	2.6577	3.1998	1.7791	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.215	C1	N3	C5	122.236
O2	C1	N3	125.153	O2	C1	H6	123.495
N3	C1	H6	111.352	N3	C4	H7	106.447
N3	C4	H8	110.743	N3	C4	H9	110.743
N3	C5	H10	109.207	N3	C5	H11	110.953
N3	C5	H12	110.953	C4	N3	C5	118.549
H7	C4	H8	109.932	H7	C4	H9	109.932
H8	C4	H9	109.021	H10	C5	H11	108.608
H10	C5	H12	108.608	H11	C5	H12	108.450

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: mPW1PW91/3-21G*

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	0.448
2	O	-0.502
3	N	-0.655
4	C	-0.445
5	C	-0.427
6	H	0.181
7	H	0.264
8	H	0.223
9	H	0.223
10	H	0.231
11	H	0.230
12	H	0.230

	x	y	z	Total
	0.149	3.862	0.000	3.864
CHELPG
AIM
ESP

	x	y	z
x	5.993	-0.249	0.000
y	-0.249	7.186	0.000
z	0.000	0.000	3.852

<r²>	124.287
(<r²>)^1/2	11.148

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)