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	hartrees
Energy at 0K	-248.432729
Energy at 298.15K	-248.441160
HF Energy	-248.432729
Nuclear repulsion energy	181.550925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3061	0.67
2	A'	3136	3027	13.16
3	A'	3024	2918	57.99
4	A'	3014	2909	51.45
5	A'	2939	2836	101.42
6	A'	1809	1746	430.26
7	A'	1526	1472	36.23
8	A'	1474	1423	18.62
9	A'	1439	1389	6.80
10	A'	1429	1379	36.96
11	A'	1402	1353	17.72
12	A'	1400	1351	35.58
13	A'	1304	1259	27.48
14	A'	1095	1057	105.74
15	A'	1069	1032	2.44
16	A'	889	857	1.93
17	A'	665	642	7.09
18	A'	386	373	1.50
19	A'	321	310	11.98
20	A"	3089	2981	19.97
21	A"	3076	2968	45.81
22	A"	1469	1417	15.47
23	A"	1446	1395	4.09
24	A"	1161	1121	1.34
25	A"	1112	1073	0.10
26	A"	1014	978	0.02
27	A"	341	329	14.34
28	A"	234	226	1.59
29	A"	182	176	0.15
30	A"	135	130	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	-0.825	0.000
O2	0.197	-1.937	0.000
N3	0.000	0.351	0.000
C4	-1.446	0.336	0.000
C5	0.673	1.625	0.000
H6	1.794	-0.650	0.000
H7	-1.767	-0.714	0.000
H8	-1.846	0.842	0.895
H9	-1.846	0.842	-0.895
H10	1.761	1.466	0.000
H11	0.411	2.219	-0.893
H12	0.411	2.219	0.893

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2164	1.3641	2.4317	2.4503	1.1168	2.4603	3.1653	3.1653	2.5286	3.1854	3.1854
O2	1.2164		2.2961	2.8039	3.5934	2.0512	2.3134	3.5634	3.5634	3.7448	4.2564	4.2564
N3	1.3641	2.2961		1.4457	1.4408	2.0541	2.0627	2.1097	2.1097	2.0843	2.1113	2.1113
C4	2.4317	2.8039	1.4457		2.4799	3.3861	1.0974	1.1037	1.1037	3.4000	2.7913	2.7913
C5	2.4503	3.5934	1.4408	2.4799		2.5359	3.3794	2.7855	2.7855	1.0998	1.1045	1.1045
H6	1.1168	2.0512	2.0541	3.3861	2.5359		3.5613	4.0345	4.0345	2.1157	3.3080	3.3080
H7	2.4603	2.3134	2.0627	1.0974	3.3794	3.5613		1.7967	1.7967	4.1467	3.7604	3.7604
H8	3.1653	3.5634	2.1097	1.1037	2.7855	4.0345	1.7967		1.7900	3.7685	3.1916	2.6436
H9	3.1653	3.5634	2.1097	1.1037	2.7855	4.0345	1.7967	1.7900		3.7685	2.6436	3.1916
H10	2.5286	3.7448	2.0843	3.4000	1.0998	2.1157	4.1467	3.7685	3.7685		1.7860	1.7860
H11	3.1854	4.2564	2.1113	2.7913	1.1045	3.3080	3.7604	3.1916	2.6436	1.7860		1.7863
H12	3.1854	4.2564	2.1113	2.7913	1.1045	3.3080	3.7604	2.6436	3.1916	1.7860	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.833	C1	N3	C5	121.729
O2	C1	N3	125.596	O2	C1	H6	123.018
N3	C1	H6	111.386	N3	C4	H7	107.617
N3	C4	H8	110.979	N3	C4	H9	110.979
N3	C5	H10	109.513	N3	C5	H11	111.407
N3	C5	H12	111.407	C4	N3	C5	118.438
H7	C4	H8	109.434	H7	C4	H9	109.434
H8	C4	H9	108.379	H10	C5	H11	108.235
H10	C5	H12	108.235	H11	C5	H12	107.933

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/cc-pVDZ

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	0.210
2	O	-0.286
3	N	-0.288
4	C	0.011
5	C	0.019
6	H	0.005
7	H	0.073
8	H	0.050
9	H	0.050
10	H	0.053
11	H	0.052
12	H	0.052

	x	y	z	Total
	0.164	3.737	0.000	3.741
CHELPG
AIM
ESP

	x	y	z
x	6.984	-0.156	0.000
y	-0.156	8.033	0.000
z	0.000	0.000	4.615

<r²>	123.625
(<r²>)^1/2	11.119

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)