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	hartrees
Energy at 0K	-247.041612
Energy at 298.15K	-247.050231
HF Energy	-247.041612
Nuclear repulsion energy	178.413943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3515	41.11
2	A	3582	3393	45.74
3	A	3195	3026	11.48
4	A	3194	3026	11.90
5	A	3125	2960	5.87
6	A	3120	2955	12.96
7	A	3088	2925	10.40
8	A	1797	1702	211.85
9	A	1672	1584	102.80
10	A	1568	1486	8.63
11	A	1567	1485	11.76
12	A	1526	1445	12.57
13	A	1479	1401	18.39
14	A	1411	1337	92.69
15	A	1329	1259	0.35
16	A	1325	1255	109.25
17	A	1150	1090	2.57
18	A	1146	1086	0.66
19	A	1089	1031	3.72
20	A	1032	978	3.67
21	A	855	810	30.16
22	A	797	755	3.33
23	A	668	633	88.48
24	A	620	587	5.74
25	A	534	505	223.68
26	A	509	482	29.46
27	A	461	437	5.41
28	A	276	261	11.42
29	A	235	222	0.02
30	A	70	67	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.953	0.031	-0.000
C2	-0.659	-0.793	0.000
C3	0.554	0.138	0.000
O4	0.451	1.368	0.000
N5	1.758	-0.512	-0.000
H6	-2.831	-0.619	-0.000
H7	-1.981	0.678	0.880
H8	-1.980	0.678	-0.881
H9	-0.606	-1.440	-0.884
H10	-0.606	-1.439	0.885
H11	1.828	-1.521	-0.000
H12	2.609	0.039	-0.000

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5332	2.5087	2.7506	3.7502	1.0927	1.0924	1.0924	2.1811	2.1811	4.0866	4.5618
C2	1.5332		1.5291	2.4296	2.4338	2.1783	2.1638	2.1638	1.0971	1.0971	2.5917	3.3729
C3	2.5087	1.5291		1.2346	1.3684	3.4683	2.7367	2.7367	2.1486	2.1486	2.0919	2.0576
O4	2.7506	2.4296	1.2346		2.2898	3.8367	2.6766	2.6769	3.1280	3.1277	3.2007	2.5343
N5	3.7502	2.4338	1.3684	2.2898		4.5901	4.0209	4.0208	2.6893	2.6895	1.0118	1.0142
H6	1.0927	2.1783	3.4683	3.8367	4.5901		1.7829	1.7829	2.5306	2.5306	4.7451	5.4797
H7	1.0924	2.1638	2.7367	2.6766	4.0209	1.7829		1.7604	3.0797	2.5239	4.4850	4.7168
H8	1.0924	2.1638	2.7367	2.6769	4.0208	1.7829	1.7604		2.5240	3.0797	4.4846	4.7167
H9	2.1811	1.0971	2.1486	3.1280	2.6893	2.5306	3.0797	2.5240		1.7692	2.5907	3.6481
H10	2.1811	1.0971	2.1486	3.1277	2.6895	2.5306	2.5239	3.0797	1.7692		2.5914	3.6483
H11	4.0866	2.5917	2.0919	3.2007	1.0118	4.7451	4.4850	4.4846	2.5907	2.5914		1.7456
H12	4.5618	3.3729	2.0576	2.5343	1.0142	5.4797	4.7168	4.7167	3.6481	3.6483	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	35.048	H1	N3	C5	149.204
H2	N3	C5	114.156	N3	C5	O4	26.841
N3	C5	C8	16.521	O4	C5	C8	39.325
C5	C8	H6	96.904	C5	C8	H7	77.360
C5	C8	C12	9.718	H6	C8	H7	60.417
H6	C8	C12	105.876	H7	C8	C12	79.249
C8	C12	H9	31.998	C8	C12	H10	40.749
C8	C12	H11	71.655	H9	C12	H10	28.065
H9	C12	H11	40.782	H10	C12	H11	40.803

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: M06-2X/3-21G*

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	-0.552
2	C	-0.521
3	C	0.662
4	O	-0.512
5	N	-0.797
6	H	0.188
7	H	0.216
8	H	0.216
9	H	0.221
10	H	0.221
11	H	0.324
12	H	0.333

	x	y	z	Total
	1.203	-3.493	-0.001	3.694
CHELPG
AIM
ESP

	x	y	z
x	6.217	-0.347	-0.000
y	-0.347	5.950	0.000
z	-0.000	0.000	3.676

<r²>	127.425
(<r²>)^1/2	11.288

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)