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	hartrees
Energy at 0K	-248.217920
Energy at 298.15K	-248.226287
HF Energy	-248.217920
Nuclear repulsion energy	180.371689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3067	1.19
2	A'	3053	3036	12.13
3	A'	2945	2928	60.67
4	A'	2935	2918	54.16
5	A'	2832	2815	111.86
6	A'	1746	1736	363.17
7	A'	1475	1466	23.69
8	A'	1424	1416	19.69
9	A'	1387	1379	7.16
10	A'	1372	1364	23.19
11	A'	1352	1344	33.23
12	A'	1349	1341	22.56
13	A'	1259	1251	20.33
14	A'	1059	1053	98.96
15	A'	1033	1027	2.32
16	A'	864	859	1.26
17	A'	645	641	6.33
18	A'	376	374	1.48
19	A'	312	310	11.15
20	A"	3007	2989	19.58
21	A"	2991	2973	46.84
22	A"	1419	1410	13.80
23	A"	1395	1387	3.82
24	A"	1123	1116	0.98
25	A"	1075	1069	0.14
26	A"	960	954	0.09
27	A"	336	334	10.29
28	A"	236	234	1.52
29	A"	192	191	0.14
30	A"	143	143	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.697	-0.830	0.000
O2	0.196	-1.952	0.000
N3	0.000	0.356	0.000
C4	-1.452	0.337	0.000
C5	0.674	1.636	0.000
H6	1.809	-0.644	0.000
H7	-1.765	-0.724	0.000
H8	-1.857	0.846	0.901
H9	-1.857	0.846	-0.901
H10	1.770	1.473	0.000
H11	0.409	2.236	-0.899
H12	0.409	2.236	0.899

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2277	1.3756	2.4451	2.4666	1.1272	2.4640	3.1853	3.1853	2.5406	3.2082	3.2082
O2	1.2277		2.3155	2.8201	3.6192	2.0757	2.3137	3.5855	3.5855	3.7682	4.2879	4.2879
N3	1.3756	2.3155		1.4518	1.4468	2.0665	2.0689	2.1218	2.1218	2.0926	2.1237	2.1237
C4	2.4451	2.8201	1.4518		2.4909	3.4046	1.1061	1.1118	1.1118	3.4156	2.8062	2.8062
C5	2.4666	3.6192	1.4468	2.4909		2.5470	3.3935	2.8002	2.8002	1.1081	1.1129	1.1129
H6	1.1272	2.0757	2.0665	3.4046	2.5470		3.5742	4.0584	4.0584	2.1171	3.3259	3.3259
H7	2.4640	2.3137	2.0689	1.1061	3.3935	3.5742		1.8127	1.8127	4.1614	3.7805	3.7805
H8	3.1853	3.5855	2.1218	1.1118	2.8002	4.0584	1.8127		1.8025	3.7892	3.2104	2.6579
H9	3.1853	3.5855	2.1218	1.1118	2.8002	4.0584	1.8127	1.8025		3.7892	2.6579	3.2104
H10	2.5406	3.7682	2.0926	3.4156	1.1081	2.1171	4.1614	3.7892	3.7892		1.8009	1.8009
H11	3.2082	4.2879	2.1237	2.8062	1.1129	3.3259	3.7805	3.2104	2.6579	1.8009		1.7986
H12	3.2082	4.2879	2.1237	2.8062	1.1129	3.3259	3.7805	2.6579	3.2104	1.8009	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.694	C1	N3	C5	121.816
O2	C1	N3	125.508	O2	C1	H6	123.571
N3	C1	H6	110.922	N3	C4	H7	107.187
N3	C4	H8	111.026	N3	C4	H9	111.026
N3	C5	H10	109.265	N3	C5	H11	111.467
N3	C5	H12	111.467	C4	N3	C5	118.489
H7	C4	H8	109.637	H7	C4	H9	109.637
H8	C4	H9	108.318	H10	C5	H11	108.359
H10	C5	H12	108.359	H11	C5	H12	107.822

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: PBEPBE/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	0.163
2	O	-0.244
3	N	-0.219
4	C	0.018
5	C	0.024
6	H	-0.011
7	H	0.057
8	H	0.042
9	H	0.042
10	H	0.043
11	H	0.043
12	H	0.043

	x	y	z	Total
	0.071	3.586	0.000	3.587
CHELPG
AIM
ESP

	x	y	z
x	7.421	-0.165	0.000
y	-0.165	8.477	0.000
z	0.000	0.000	4.750

<r²>	125.070
(<r²>)^1/2	11.183

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)