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	hartrees
Energy at 0K	-248.344363
Energy at 298.15K	-248.352713
HF Energy	-248.344363
Nuclear repulsion energy	178.253326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3071	1.85
2	A'	3058	3034	21.15
3	A'	2959	2937	57.69
4	A'	2949	2926	52.44
5	A'	2909	2887	105.87
6	A'	1638	1625	279.56
7	A'	1532	1520	6.83
8	A'	1506	1494	15.26
9	A'	1458	1447	8.96
10	A'	1435	1424	15.93
11	A'	1391	1381	31.25
12	A'	1370	1359	38.00
13	A'	1217	1208	30.56
14	A'	1071	1063	101.79
15	A'	1060	1052	13.73
16	A'	834	827	0.76
17	A'	632	627	6.81
18	A'	386	384	1.73
19	A'	309	307	11.85
20	A"	3011	2988	36.96
21	A"	3000	2977	50.29
22	A"	1506	1495	16.94
23	A"	1484	1472	5.72
24	A"	1161	1153	1.76
25	A"	1113	1105	0.12
26	A"	970	963	0.03
27	A"	340	338	20.98
28	A"	232	231	1.15
29	A"	181	180	0.05
30	A"	142	141	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.717	-0.828	0.000
O2	0.214	-1.982	0.000
N3	0.000	0.358	0.000
C4	-1.477	0.331	0.000
C5	0.671	1.669	0.000
H6	1.814	-0.656	0.000
H7	-1.789	-0.722	0.000
H8	-1.876	0.837	0.897
H9	-1.876	0.837	-0.897
H10	1.762	1.521	0.000
H11	0.395	2.255	-0.896
H12	0.395	2.255	0.896

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2588	1.3854	2.4805	2.4971	1.1107	2.5082	3.2089	3.2089	2.5709	3.2262	3.2262
O2	1.2588		2.3495	2.8647	3.6793	2.0781	2.3664	3.6219	3.6219	3.8297	4.3342	4.3342
N3	1.3854	2.3495		1.4771	1.4728	2.0780	2.0901	2.1339	2.1339	2.1114	2.1348	2.1348
C4	2.4805	2.8647	1.4771		2.5306	3.4355	1.0984	1.1047	1.1047	3.4507	2.8300	2.8300
C5	2.4971	3.6793	1.4728	2.5306		2.5906	3.4309	2.8255	2.8255	1.1011	1.1054	1.1054
H6	1.1107	2.0781	2.0780	3.4355	2.5906		3.6040	4.0803	4.0803	2.1775	3.3598	3.3598
H7	2.5082	2.3664	2.0901	1.0984	3.4309	3.6040		1.8009	1.8009	4.2007	3.7997	3.7997
H8	3.2089	3.6219	2.1339	1.1047	2.8255	4.0803	1.8009		1.7942	3.8089	3.2222	2.6773
H9	3.2089	3.6219	2.1339	1.1047	2.8255	4.0803	1.8009	1.7942		3.8089	2.6773	3.2222
H10	2.5709	3.8297	2.1114	3.4507	1.1011	2.1775	4.2007	3.8089	3.8089		1.7916	1.7916
H11	3.2262	4.3342	2.1348	2.8300	1.1054	3.3598	3.7997	3.2222	2.6773	1.7916		1.7915
H12	3.2262	4.3342	2.1348	2.8300	1.1054	3.3598	3.7997	2.6773	3.2222	1.7916	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.095	C1	N3	C5	121.748
O2	C1	N3	125.315	O2	C1	H6	122.438
N3	C1	H6	112.247	N3	C4	H7	107.590
N3	C4	H8	110.657	N3	C4	H9	110.657
N3	C5	H10	109.383	N3	C5	H11	110.990
N3	C5	H12	110.990	C4	N3	C5	118.157
H7	C4	H8	109.664	H7	C4	H9	109.664
H8	C4	H9	108.600	H10	C5	H11	108.574
H10	C5	H12	108.574	H11	C5	H12	108.261

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: BLYP/6-31G

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	0.302
2	O	-0.414
3	N	-0.406
4	C	-0.232
5	C	-0.224
6	H	0.087
7	H	0.181
8	H	0.137
9	H	0.137
10	H	0.145
11	H	0.143
12	H	0.143

	x	y	z	Total
	0.043	4.139	0.000	4.139
CHELPG
AIM
ESP

	x	y	z
x	6.730	-0.250	0.000
y	-0.250	8.272	0.000
z	0.000	0.000	4.265

<r²>	127.941
(<r²>)^1/2	11.311

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)