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	hartrees
Energy at 0K	-47.044187
Energy at 298.15K	-47.052386
HF Energy	-47.044187
Nuclear repulsion energy	100.653005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3058	4.19
2	A'	3123	3016	33.02
3	A'	3029	2926	72.98
4	A'	3020	2916	68.14
5	A'	2974	2872	104.80
6	A'	1764	1703	489.50
7	A'	1531	1479	21.36
8	A'	1497	1445	14.06
9	A'	1467	1417	11.79
10	A'	1435	1386	11.11
11	A'	1426	1377	18.47
12	A'	1407	1359	70.72
13	A'	1271	1227	36.61
14	A'	1087	1050	116.45
15	A'	1071	1034	5.05
16	A'	861	831	1.81
17	A'	644	622	7.53
18	A'	379	366	1.85
19	A'	309	298	11.67
20	A"	3081	2975	42.64
21	A"	3071	2966	62.33
22	A"	1499	1448	18.81
23	A"	1477	1426	3.70
24	A"	1161	1122	1.36
25	A"	1119	1080	0.18
26	A"	1004	970	0.38
27	A"	321	310	22.57
28	A"	219	211	2.44
29	A"	157	152	0.29
30	A"	96	92	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.836	0.000
O2	0.206	-1.967	0.000
N3	0.000	0.350	0.000
C4	-1.468	0.349	0.000
C5	0.680	1.645	0.000
H6	1.804	-0.670	0.000
H7	-1.813	-0.694	0.000
H8	-1.856	0.865	0.898
H9	-1.856	0.865	-0.898
H10	1.772	1.494	0.000
H11	0.410	2.235	-0.896
H12	0.410	2.235	0.896

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2343	1.3777	2.4708	2.4815	1.1156	2.5173	3.1993	3.1993	2.5650	3.2126	3.2126
O2	1.2343		2.3260	2.8567	3.6432	2.0582	2.3861	3.6160	3.6160	3.7991	4.3013	4.3013
N3	1.3777	2.3260		1.4675	1.4631	2.0722	2.0919	2.1248	2.1248	2.1095	2.1271	2.1271
C4	2.4708	2.8567	1.4675		2.5091	3.4262	1.0983	1.1063	1.1063	3.4364	2.8084	2.8084
C5	2.4815	3.6432	1.4631	2.5091		2.5732	3.4188	2.8013	2.8013	1.1022	1.1067	1.1067
H6	1.1156	2.0582	2.0722	3.4262	2.5732		3.6165	4.0686	4.0686	2.1642	3.3444	3.3444
H7	2.5173	2.3861	2.0919	1.0983	3.4188	3.6165		1.7998	1.7998	4.2000	3.7846	3.7846
H8	3.1993	3.6160	2.1248	1.1063	2.8013	4.0686	1.7998		1.7960	3.7900	3.1983	2.6475
H9	3.1993	3.6160	2.1248	1.1063	2.8013	4.0686	1.7998	1.7960		3.7900	2.6475	3.1983
H10	2.5650	3.7991	2.1095	3.4364	1.1022	2.1642	4.2000	3.7900	3.7900		1.7913	1.7913
H11	3.2126	4.3013	2.1271	2.8084	1.1067	3.3444	3.7846	3.1983	2.6475	1.7913		1.7929
H12	3.2126	4.3013	2.1271	2.8084	1.1067	3.3444	3.7846	2.6475	3.1983	1.7913	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.510	C1	N3	C5	121.714
O2	C1	N3	125.789	O2	C1	H6	122.220
N3	C1	H6	111.991	N3	C4	H7	108.371
N3	C4	H8	110.507	N3	C4	H9	110.507
N3	C5	H10	109.841	N3	C5	H11	110.981
N3	C5	H12	110.981	C4	N3	C5	117.777
H7	C4	H8	109.452	H7	C4	H9	109.452
H8	C4	H9	108.537	H10	C5	H11	108.377
H10	C5	H12	108.377	H11	C5	H12	108.198

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/CEP-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	-0.348
2	O	-0.169
3	N	0.227
4	C	-0.494
5	C	-0.507
6	H	0.164
7	H	0.250
8	H	0.167
9	H	0.167
10	H	0.193
11	H	0.175
12	H	0.175

	x	y	z	Total
	0.192	4.290	0.000	4.294
CHELPG
AIM
ESP

	x	y	z
x	6.309	-0.301	0.000
y	-0.301	7.899	0.000
z	0.000	0.000	4.462

<r²>	105.043
(<r²>)^1/2	10.249

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)