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	hartrees
Energy at 0K	-247.054585
Energy at 298.15K	-247.063130
HF Energy	-247.054585
Nuclear repulsion energy	180.470325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3036	0.56
2	A'	3125	3004	15.66
3	A'	3039	2921	42.07
4	A'	3028	2911	40.43
5	A'	2961	2846	99.93
6	A'	1738	1670	284.85
7	A'	1591	1529	12.15
8	A'	1560	1500	21.78
9	A'	1497	1439	3.54
10	A'	1463	1406	31.65
11	A'	1437	1381	20.30
12	A'	1419	1364	52.51
13	A'	1276	1226	33.95
14	A'	1108	1065	126.75
15	A'	1091	1049	2.25
16	A'	880	846	1.04
17	A'	663	637	6.78
18	A'	384	369	1.81
19	A'	321	308	14.17
20	A"	3096	2976	29.88
21	A"	3081	2962	37.82
22	A"	1563	1502	21.05
23	A"	1539	1479	7.16
24	A"	1190	1144	1.08
25	A"	1142	1097	0.20
26	A"	1054	1013	0.01
27	A"	357	343	23.35
28	A"	234	225	2.75
29	A"	211	202	0.37
30	A"	160	153	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.715	-0.810	0.000
O2	0.227	-1.947	0.000
N3	0.000	0.356	0.000
C4	-1.461	0.297	0.000
C5	0.645	1.661	0.000
H6	1.802	-0.613	0.000
H7	-1.728	-0.763	0.000
H8	-1.870	0.786	0.894
H9	-1.870	0.786	-0.894
H10	1.732	1.525	0.000
H11	0.364	2.239	-0.891
H12	0.364	2.239	0.891

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2374	1.3676	2.4418	2.4725	1.1045	2.4432	3.1668	3.1668	2.5473	3.1957	3.1957
O2	1.2374		2.3138	2.8080	3.6325	2.0646	2.2849	3.5585	3.5585	3.7847	4.2817	4.2817
N3	1.3676	2.3138		1.4622	1.4563	2.0454	2.0582	2.1167	2.1167	2.0900	2.1148	2.1148
C4	2.4418	2.8080	1.4622		2.5091	3.3874	1.0933	1.0974	1.0974	3.4211	2.8095	2.8095
C5	2.4725	3.6325	1.4563	2.5091		2.5512	3.3921	2.8088	2.8088	1.0956	1.0983	1.0983
H6	1.1045	2.0646	2.0454	3.3874	2.5512		3.5327	4.0294	4.0294	2.1389	3.3152	3.3152
H7	2.4432	2.2849	2.0582	1.0933	3.3921	3.5327		1.7939	1.7939	4.1480	3.7655	3.7655
H8	3.1668	3.5585	2.1167	1.0974	2.8088	4.0294	1.7939		1.7870	3.7841	3.2071	2.6647
H9	3.1668	3.5585	2.1167	1.0974	2.8088	4.0294	1.7939	1.7870		3.7841	2.6647	3.2071
H10	2.5473	3.7847	2.0900	3.4211	1.0956	2.1389	4.1480	3.7841	3.7841		1.7818	1.7818
H11	3.1957	4.2817	2.1148	2.8095	1.0983	3.3152	3.7655	3.2071	2.6647	1.7818		1.7821
H12	3.1957	4.2817	2.1148	2.8095	1.0983	3.3152	3.7655	2.6647	3.2071	1.7818	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.240	C1	N3	C5	122.188
O2	C1	N3	125.218	O2	C1	H6	123.565
N3	C1	H6	111.217	N3	C4	H7	106.398
N3	C4	H8	110.764	N3	C4	H9	110.764
N3	C5	H10	109.154	N3	C5	H11	110.980
N3	C5	H12	110.980	C4	N3	C5	118.571
H7	C4	H8	109.938	H7	C4	H9	109.938
H8	C4	H9	109.015	H10	C5	H11	108.610
H10	C5	H12	108.610	H11	C5	H12	108.444

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/3-21G

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	0.435
2	O	-0.493
3	N	-0.635
4	C	-0.441
5	C	-0.423
6	H	0.175
7	H	0.261
8	H	0.220
9	H	0.220
10	H	0.228
11	H	0.226
12	H	0.226

	x	y	z	Total
	0.126	3.840	0.000	3.842
CHELPG
AIM
ESP

	x	y	z
x	6.069	-0.253	0.000
y	-0.253	7.264	0.000
z	0.000	0.000	3.876

<r²>	124.748
(<r²>)^1/2	11.169

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)