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	hartrees
Energy at 0K	-247.047149
Energy at 298.15K	-247.055563
HF Energy	-247.047149
Nuclear repulsion energy	178.377952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3048	2.01
2	A'	3033	3017	18.29
3	A'	2956	2940	51.19
4	A'	2943	2927	47.45
5	A'	2842	2826	113.67
6	A'	1650	1641	218.60
7	A'	1557	1548	5.04
8	A'	1530	1522	21.93
9	A'	1456	1448	6.57
10	A'	1423	1416	24.55
11	A'	1392	1385	19.04
12	A'	1348	1341	36.36
13	A'	1205	1198	35.49
14	A'	1055	1049	91.75
15	A'	1053	1047	40.91
16	A'	830	825	0.98
17	A'	629	626	6.09
18	A'	371	369	1.56
19	A'	314	312	12.54
20	A"	3000	2983	37.18
21	A"	2982	2966	44.31
22	A"	1531	1523	14.36
23	A"	1508	1499	5.62
24	A"	1154	1147	1.23
25	A"	1108	1102	0.23
26	A"	998	992	0.06
27	A"	340	338	16.03
28	A"	228	226	2.06
29	A"	213	212	1.17
30	A"	156	155	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	-0.823	0.000
O2	0.225	-1.970	0.000
N3	0.000	0.362	0.000
C4	-1.481	0.301	0.000
C5	0.658	1.683	0.000
H6	1.817	-0.616	0.000
H7	-1.738	-0.768	0.000
H8	-1.893	0.792	0.899
H9	-1.893	0.792	-0.899
H10	1.750	1.534	0.000
H11	0.378	2.265	-0.897
H12	0.378	2.265	0.897

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2507	1.3883	2.4744	2.5068	1.1136	2.4617	3.2032	3.2032	2.5710	3.2341	3.2341
O2	1.2507		2.3433	2.8411	3.6788	2.0902	2.3020	3.5951	3.5951	3.8217	4.3320	4.3320
N3	1.3883	2.3433		1.4826	1.4756	2.0638	2.0732	2.1394	2.1394	2.1060	2.1374	2.1374
C4	2.4744	2.8411	1.4826		2.5468	3.4237	1.0997	1.1040	1.1040	3.4584	2.8494	2.8494
C5	2.5068	3.6788	1.4756	2.5468		2.5747	3.4277	2.8480	2.8480	1.1019	1.1051	1.1051
H6	1.1136	2.0902	2.0638	3.4237	2.5747		3.5585	4.0691	4.0691	2.1512	3.3431	3.3431
H7	2.4617	2.3020	2.0732	1.0997	3.4277	3.5585		1.8072	1.8072	4.1791	3.8056	3.8056
H8	3.2032	3.5951	2.1394	1.1040	2.8480	4.0691	1.8072		1.7983	3.8250	3.2488	2.7073
H9	3.2032	3.5951	2.1394	1.1040	2.8480	4.0691	1.8072	1.7983		3.8250	2.7073	3.2488
H10	2.5710	3.8217	2.1060	3.4584	1.1019	2.1512	4.1791	3.8250	3.8250		1.7944	1.7944
H11	3.2341	4.3320	2.1374	2.8494	1.1051	3.3431	3.8056	3.2488	2.7073	1.7944		1.7935
H12	3.2341	4.3320	2.1374	2.8494	1.1051	3.3431	3.8056	2.7073	3.2488	1.7944	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.028	C1	N3	C5	122.132
O2	C1	N3	125.156	O2	C1	H6	124.166
N3	C1	H6	110.677	N3	C4	H7	105.858
N3	C4	H8	110.758	N3	C4	H9	110.758
N3	C5	H10	108.717	N3	C5	H11	111.012
N3	C5	H12	111.012	C4	N3	C5	118.841
H7	C4	H8	110.187	H7	C4	H9	110.187
H8	C4	H9	109.065	H10	C5	H11	108.787
H10	C5	H12	108.787	H11	C5	H12	108.474

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: BLYP/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	0.390
2	O	-0.445
3	N	-0.536
4	C	-0.371
5	C	-0.356
6	H	0.138
7	H	0.222
8	H	0.187
9	H	0.187
10	H	0.197
11	H	0.193
12	H	0.193

	x	y	z	Total
	0.036	3.619	0.000	3.619
CHELPG
AIM
ESP

	x	y	z
x	6.416	-0.263	0.000
y	-0.263	7.626	0.000
z	0.000	0.000	3.926

<r²>	127.383
(<r²>)^1/2	11.286

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)