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	hartrees
Energy at 0K	-248.583647
Energy at 298.15K	-248.592055
HF Energy	-248.583647
Nuclear repulsion energy	181.434247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3041	1.38
2	A'	3106	3003	19.37
3	A'	3011	2911	60.68
4	A'	3001	2902	49.91
5	A'	2927	2830	102.85
6	A'	1777	1718	434.27
7	A'	1541	1490	22.06
8	A'	1505	1455	15.39
9	A'	1469	1420	6.99
10	A'	1438	1390	8.57
11	A'	1431	1384	14.52
12	A'	1411	1364	82.05
13	A'	1279	1237	36.36
14	A'	1095	1059	117.96
15	A'	1081	1045	4.39
16	A'	872	843	2.13
17	A'	661	639	7.56
18	A'	391	378	1.50
19	A'	323	312	11.85
20	A"	3056	2955	29.31
21	A"	3044	2943	53.99
22	A"	1503	1453	15.34
23	A"	1480	1431	4.53
24	A"	1174	1135	2.26
25	A"	1127	1090	0.12
26	A"	1021	987	0.05
27	A"	339	328	17.78
28	A"	231	223	1.45
29	A"	175	170	0.14
30	A"	123	119	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	-0.827	0.000
O2	0.208	-1.939	0.000
N3	0.000	0.348	0.000
C4	-1.454	0.334	0.000
C5	0.670	1.632	0.000
H6	1.788	-0.655	0.000
H7	-1.780	-0.704	0.000
H8	-1.846	0.840	0.889
H9	-1.846	0.840	-0.889
H10	1.751	1.481	0.000
H11	0.403	2.217	-0.888
H12	0.403	2.217	0.888

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2138	1.3643	2.4417	2.4594	1.1071	2.4771	3.1655	3.1655	2.5386	3.1844	3.1844
O2	1.2138		2.2958	2.8155	3.6010	2.0359	2.3398	3.5676	3.5676	3.7522	4.2545	4.2545
N3	1.3643	2.2958		1.4536	1.4490	2.0501	2.0671	2.1071	2.1071	2.0859	2.1088	2.1088
C4	2.4417	2.8155	1.4536		2.4888	3.3893	1.0884	1.0954	1.0954	3.4035	2.7896	2.7896
C5	2.4594	3.6010	1.4490	2.4888		2.5464	3.3851	2.7835	2.7835	1.0914	1.0961	1.0961
H6	1.1071	2.0359	2.0501	3.3893	2.5464		3.5681	4.0287	4.0287	2.1371	3.3103	3.3103
H7	2.4771	2.3398	2.0671	1.0884	3.3851	3.5681		1.7827	1.7827	4.1521	3.7534	3.7534
H8	3.1655	3.5676	2.1071	1.0954	2.7835	4.0287	1.7827		1.7786	3.7600	3.1803	2.6375
H9	3.1655	3.5676	2.1071	1.0954	2.7835	4.0287	1.7827	1.7786		3.7600	2.6375	3.1803
H10	2.5386	3.7522	2.0859	3.4035	1.0914	2.1371	4.1521	3.7600	3.7600		1.7736	1.7736
H11	3.1844	4.2545	2.1088	2.7896	1.0961	3.3103	3.7534	3.1803	2.6375	1.7736		1.7755
H12	3.1844	4.2545	2.1088	2.7896	1.0961	3.3103	3.7534	2.6375	3.1803	1.7736	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.071	C1	N3	C5	121.872
O2	C1	N3	125.773	O2	C1	H6	122.550
N3	C1	H6	111.677	N3	C4	H7	107.957
N3	C4	H8	110.721	N3	C4	H9	110.721
N3	C5	H10	109.583	N3	C5	H11	111.149
N3	C5	H12	111.149	C4	N3	C5	118.056
H7	C4	H8	109.437	H7	C4	H9	109.437
H8	C4	H9	108.551	H10	C5	H11	108.345
H10	C5	H12	108.345	H11	C5	H12	108.181

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/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	0.275
2	O	-0.367
3	N	-0.358
4	C	-0.172
5	C	-0.150
6	H	0.058
7	H	0.143
8	H	0.114
9	H	0.114
10	H	0.109
11	H	0.117
12	H	0.117

	x	y	z	Total
	0.177	3.897	0.000	3.901
CHELPG
AIM
ESP

	x	y	z
x	7.069	-0.158	0.000
y	-0.158	8.229	0.000
z	0.000	0.000	4.835

<r²>	124.301
(<r²>)^1/2	11.149

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)