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	hartrees
Energy at 0K	-248.514649
Energy at 298.15K	-248.523097
HF Energy	-248.514649
Nuclear repulsion energy	182.272913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3037	0.85
2	A'	3140	3004	17.33
3	A'	3039	2907	56.46
4	A'	3029	2898	48.95
5	A'	2961	2833	98.86
6	A'	1814	1736	462.24
7	A'	1550	1483	34.80
8	A'	1507	1442	16.76
9	A'	1470	1406	4.48
10	A'	1449	1386	35.65
11	A'	1433	1371	13.44
12	A'	1423	1361	53.06
13	A'	1310	1253	32.41
14	A'	1108	1060	110.75
15	A'	1086	1039	3.55
16	A'	893	854	2.40
17	A'	672	642	7.59
18	A'	391	374	1.58
19	A'	324	310	12.36
20	A"	3094	2960	23.87
21	A"	3083	2950	50.56
22	A"	1503	1438	17.43
23	A"	1480	1416	4.75
24	A"	1178	1127	1.97
25	A"	1130	1081	0.12
26	A"	1031	987	0.06
27	A"	346	331	18.71
28	A"	233	223	1.60
29	A"	177	169	0.16
30	A"	127	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.690	-0.822	0.000
O2	0.203	-1.929	0.000
N3	0.000	0.347	0.000
C4	-1.444	0.333	0.000
C5	0.667	1.623	0.000
H6	1.783	-0.651	0.000
H7	-1.767	-0.706	0.000
H8	-1.837	0.836	0.889
H9	-1.837	0.836	-0.889
H10	1.747	1.469	0.000
H11	0.403	2.208	-0.887
H12	0.403	2.208	0.887

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2096	1.3577	2.4263	2.4451	1.1063	2.4598	3.1505	3.1505	2.5236	3.1701	3.1701
O2	1.2096		2.2856	2.7980	3.5825	2.0322	2.3188	3.5494	3.5494	3.7331	4.2359	4.2359
N3	1.3577	2.2856		1.4440	1.4398	2.0436	2.0574	2.0986	2.0986	2.0767	2.1003	2.1003
C4	2.4263	2.7980	1.4440		2.4745	3.3737	1.0881	1.0944	1.0944	3.3878	2.7777	2.7777
C5	2.4451	3.5825	1.4398	2.4745		2.5331	3.3695	2.7719	2.7719	1.0908	1.0950	1.0950
H6	1.1063	2.0322	2.0436	3.3737	2.5331		3.5506	4.0135	4.0135	2.1210	3.2963	3.2963
H7	2.4598	2.3188	2.0574	1.0881	3.3695	3.5506		1.7813	1.7813	4.1335	3.7403	3.7403
H8	3.1505	3.5494	2.0986	1.0944	2.7719	4.0135	1.7813		1.7773	3.7472	3.1712	2.6273
H9	3.1505	3.5494	2.0986	1.0944	2.7719	4.0135	1.7813	1.7773		3.7472	2.6273	3.1712
H10	2.5236	3.7331	2.0767	3.3878	1.0908	2.1210	4.1335	3.7472	3.7472		1.7718	1.7718
H11	3.1701	4.2359	2.1003	2.7777	1.0950	3.2963	3.7403	3.1712	2.6273	1.7718		1.7744
H12	3.1701	4.2359	2.1003	2.7777	1.0950	3.2963	3.7403	2.6273	3.1712	1.7718	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.964	C1	N3	C5	121.836
O2	C1	N3	125.714	O2	C1	H6	122.620
N3	C1	H6	111.666	N3	C4	H7	107.858
N3	C4	H8	110.781	N3	C4	H9	110.781
N3	C5	H10	109.525	N3	C5	H11	111.183
N3	C5	H12	111.183	C4	N3	C5	118.201
H7	C4	H8	109.407	H7	C4	H9	109.407
H8	C4	H9	108.588	H10	C5	H11	108.311
H10	C5	H12	108.311	H11	C5	H12	108.236

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: mPW1PW91/6-311G**

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	0.297
2	O	-0.383
3	N	-0.396
4	C	-0.201
5	C	-0.176
6	H	0.068
7	H	0.156
8	H	0.127
9	H	0.127
10	H	0.120
11	H	0.130
12	H	0.130

	x	y	z	Total
	0.199	3.917	0.000	3.923
CHELPG
AIM
ESP

	x	y	z
x	6.927	-0.158	0.000
y	-0.158	8.099	0.000
z	0.000	0.000	4.786

<r²>	123.045
(<r²>)^1/2	11.093

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)