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	hartrees
Energy at 0K	-248.418389
Energy at 298.15K	-248.426797
HF Energy	-248.418389
Nuclear repulsion energy	181.658228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3049	0.75
2	A'	3145	3009	16.92
3	A'	3045	2913	55.05
4	A'	3034	2903	49.37
5	A'	2971	2842	101.26
6	A'	1821	1742	408.14
7	A'	1564	1496	21.11
8	A'	1527	1461	16.86
9	A'	1488	1423	5.60
10	A'	1457	1393	31.60
11	A'	1447	1384	12.23
12	A'	1432	1370	59.53
13	A'	1307	1250	34.40
14	A'	1111	1063	110.12
15	A'	1092	1045	1.89
16	A'	893	855	1.71
17	A'	668	639	7.43
18	A'	393	376	1.66
19	A'	322	308	12.23
20	A"	3100	2966	22.89
21	A"	3090	2956	47.33
22	A"	1523	1457	16.75
23	A"	1500	1435	4.21
24	A"	1186	1135	1.82
25	A"	1138	1089	0.06
26	A"	1019	975	0.32
27	A"	341	327	17.68
28	A"	234	224	1.83
29	A"	180	172	0.19
30	A"	126	120	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	-0.822	0.000
O2	0.208	-1.938	0.000
N3	0.000	0.349	0.000
C4	-1.446	0.331	0.000
C5	0.662	1.631	0.000
H6	1.791	-0.650	0.000
H7	-1.767	-0.712	0.000
H8	-1.842	0.836	0.891
H9	-1.842	0.836	-0.891
H10	1.747	1.484	0.000
H11	0.392	2.216	-0.890
H12	0.392	2.216	0.890

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2179	1.3625	2.4327	2.4536	1.1087	2.4653	3.1595	3.1595	2.5349	3.1806	3.1806
O2	1.2179		2.2968	2.8079	3.5981	2.0412	2.3245	3.5622	3.5622	3.7528	4.2527	4.2527
N3	1.3625	2.2968		1.4466	1.4427	2.0505	2.0615	2.1032	2.1032	2.0831	2.1051	2.1051
C4	2.4327	2.8079	1.4466		2.4772	3.3824	1.0912	1.0977	1.0977	3.3950	2.7800	2.7800
C5	2.4536	3.5981	1.4427	2.4772		2.5447	3.3753	2.7744	2.7744	1.0942	1.0984	1.0984
H6	1.1087	2.0412	2.0505	3.3824	2.5447		3.5586	4.0246	4.0246	2.1347	3.3107	3.3107
H7	2.4653	2.3245	2.0615	1.0912	3.3753	3.5586		1.7874	1.7874	4.1439	3.7459	3.7459
H8	3.1595	3.5622	2.1032	1.0977	2.7744	4.0246	1.7874		1.7817	3.7540	3.1732	2.6267
H9	3.1595	3.5622	2.1032	1.0977	2.7744	4.0246	1.7874	1.7817		3.7540	2.6267	3.1732
H10	2.5349	3.7528	2.0831	3.3950	1.0942	2.1347	4.1439	3.7540	3.7540		1.7777	1.7777
H11	3.1806	4.2527	2.1051	2.7800	1.0984	3.3107	3.7459	3.1732	2.6267	1.7777		1.7791
H12	3.1806	4.2527	2.1051	2.7800	1.0984	3.3107	3.7459	2.6267	3.1732	1.7777	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.971	C1	N3	C5	121.980
O2	C1	N3	125.682	O2	C1	H6	122.574
N3	C1	H6	111.743	N3	C4	H7	107.827
N3	C4	H8	110.764	N3	C4	H9	110.764
N3	C5	H10	109.625	N3	C5	H11	111.146
N3	C5	H12	111.146	C4	N3	C5	118.049
H7	C4	H8	109.489	H7	C4	H9	109.489
H8	C4	H9	108.494	H10	C5	H11	108.338
H10	C5	H12	108.338	H11	C5	H12	108.157

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3PW91/6-31G*

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	0.346
2	O	-0.474
3	N	-0.373
4	C	-0.381
5	C	-0.371
6	H	0.120
7	H	0.226
8	H	0.177
9	H	0.177
10	H	0.188
11	H	0.182
12	H	0.182

	x	y	z	Total
	0.134	3.857	0.000	3.859
CHELPG
AIM
ESP

	x	y	z
x	6.560	-0.244	0.000
y	-0.244	7.823	0.000
z	0.000	0.000	4.404

<r²>	123.537
(<r²>)^1/2	11.115

All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (dimethylformamide)