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	hartrees
Energy at 0K	-248.543591
Energy at 298.15K	-248.551996
HF Energy	-248.543591
Nuclear repulsion energy	181.481012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3044	1.60
2	A'	3112	3003	18.93
3	A'	3014	2909	60.54
4	A'	3006	2901	48.26
5	A'	2930	2827	99.71
6	A'	1783	1720	379.40
7	A'	1550	1496	12.62
8	A'	1515	1462	14.14
9	A'	1471	1419	6.78
10	A'	1434	1384	7.58
11	A'	1431	1381	21.96
12	A'	1413	1364	67.81
13	A'	1282	1237	35.33
14	A'	1100	1061	107.78
15	A'	1081	1043	2.47
16	A'	872	841	1.58
17	A'	656	633	7.30
18	A'	375	362	1.57
19	A'	315	304	12.15
20	A"	3066	2959	20.20
21	A"	3058	2951	52.81
22	A"	1510	1457	10.45
23	A"	1487	1435	2.91
24	A"	1180	1139	2.85
25	A"	1132	1093	0.07
26	A"	1017	981	0.06
27	A"	341	329	13.39
28	A"	227	219	1.32
29	A"	184	177	0.21
30	A"	138	133	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.824	0.000
O2	0.215	-1.939	0.000
N3	0.000	0.346	0.000
C4	-1.454	0.333	0.000
C5	0.659	1.634	0.000
H6	1.794	-0.640	0.000
H7	-1.766	-0.711	0.000
H8	-1.849	0.834	0.892
H9	-1.849	0.834	-0.892
H10	1.741	1.481	0.000
H11	0.389	2.219	-0.889
H12	0.389	2.219	0.889

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2155	1.3634	2.4452	2.4582	1.1093	2.4685	3.1691	3.1691	2.5290	3.1855	3.1855
O2	1.2155		2.2951	2.8197	3.6001	2.0444	2.3313	3.5706	3.5706	3.7445	4.2554	4.2554
N3	1.3634	2.2951		1.4540	1.4465	2.0465	2.0580	2.1101	2.1101	2.0780	2.1094	2.1094
C4	2.4452	2.8197	1.4540		2.4808	3.3902	1.0898	1.0964	1.0964	3.3946	2.7823	2.7823
C5	2.4582	3.6001	1.4465	2.4808		2.5407	3.3729	2.7791	2.7791	1.0928	1.0981	1.0981
H6	1.1093	2.0444	2.0465	3.3902	2.5407		3.5604	4.0295	4.0295	2.1208	3.3067	3.3067
H7	2.4685	2.3313	2.0580	1.0898	3.3729	3.5604		1.7859	1.7859	4.1353	3.7439	3.7439
H8	3.1691	3.5706	2.1101	1.0964	2.7791	4.0295	1.7859		1.7832	3.7550	3.1773	2.6315
H9	3.1691	3.5706	2.1101	1.0964	2.7791	4.0295	1.7859	1.7832		3.7550	2.6315	3.1773
H10	2.5290	3.7445	2.0780	3.3946	1.0928	2.1208	4.1353	3.7550	3.7550		1.7786	1.7786
H11	3.1855	4.2554	2.1094	2.7823	1.0981	3.3067	3.7439	3.1773	2.6315	1.7786		1.7780
H12	3.1855	4.2554	2.1094	2.7823	1.0981	3.3067	3.7439	2.6315	3.1773	1.7786	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.392	C1	N3	C5	122.022
O2	C1	N3	125.629	O2	C1	H6	123.071
N3	C1	H6	111.301	N3	C4	H7	107.134
N3	C4	H8	110.882	N3	C4	H9	110.882
N3	C5	H10	109.044	N3	C5	H11	111.254
N3	C5	H12	111.254	C4	N3	C5	117.586
H7	C4	H8	109.550	H7	C4	H9	109.550
H8	C4	H9	108.821	H10	C5	H11	108.548
H10	C5	H12	108.548	H11	C5	H12	108.117

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)