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	hartrees
Energy at 0K	-247.113349
Energy at 298.15K	-247.121518
Nuclear repulsion energy	180.289574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3962	3607	52.93
2	A	3824	3482	53.49
3	A	3251	2960	34.82
4	A	3233	2943	33.39
5	A	3186	2901	13.63
6	A	3175	2890	26.27
7	A	3159	2876	33.20
8	A	1929	1756	420.79
9	A	1770	1611	119.81
10	A	1618	1473	10.47
11	A	1608	1464	5.86
12	A	1590	1447	5.81
13	A	1550	1411	17.30
14	A	1531	1393	51.65
15	A	1401	1275	0.02
16	A	1381	1258	170.70
17	A	1217	1108	2.55
18	A	1206	1098	0.43
19	A	1143	1040	12.18
20	A	1072	976	1.95
21	A	885	806	8.80
22	A	850	774	1.41
23	A	667	607	8.49
24	A	652	594	13.50
25	A	538	490	2.44
26	A	476	433	4.72
27	A	273	249	10.15
28	A	234	213	0.01
29	A	108	98	224.18
30	A	20	18	1.29

Atom	x (Å)	y (Å)	z (Å)
H1	-2.582	-0.010	0.006
H2	-1.782	-1.517	0.019
N3	-1.739	-0.530	-0.025
O4	-0.515	1.332	0.011
C5	-0.561	0.140	0.004
H6	0.625	-1.356	0.918
H7	0.611	-1.425	-0.818
C8	0.673	-0.742	0.023
H9	2.819	-0.636	0.003
H10	2.038	0.643	-0.916
H11	2.050	0.712	0.828
C12	1.975	0.043	-0.018

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7054	0.9907	2.4641	2.0257	3.5951	3.5878	3.3360	5.4364	4.7552	4.7590	4.5565
H2	1.7054		0.9883	3.1179	2.0577	2.5750	2.5368	2.5749	4.6848	4.4863	4.5065	4.0681
N3	0.9907	0.9883		2.2288	1.3551	2.6758	2.6364	2.4219	4.5590	4.0534	4.0776	3.7576
O4	2.4641	3.1179	2.2288		1.1934	3.0572	3.0916	2.3903	3.8713	2.8018	2.7626	2.8037
C5	2.0257	2.0577	1.3551	1.1934		2.1164	2.1210	1.5171	3.4679	2.8023	2.7975	2.5379
H6	3.5951	2.5750	2.6758	3.0572	2.1164		1.7374	1.0860	2.4834	3.0575	2.5124	2.1569
H7	3.5878	2.5368	2.6364	3.0916	2.1210	1.7374		1.0856	2.4846	2.5143	3.0578	2.1581
C8	3.3360	2.5749	2.4219	2.3903	1.5171	1.0860	1.0856		2.1483	2.1585	2.1582	1.5204
H9	5.4364	4.6848	4.5590	3.8713	3.4679	2.4834	2.4846	2.1483		1.7571	1.7575	1.0834
H10	4.7552	4.4863	4.0534	2.8018	2.8023	3.0575	2.5143	2.1585	1.7571		1.7454	1.0814
H11	4.7590	4.5065	4.0776	2.7626	2.7975	2.5124	3.0578	2.1582	1.7575	1.7454		1.0811
C12	4.5565	4.0681	3.7576	2.8037	2.5379	2.1569	2.1581	1.5204	1.0834	1.0814	1.0811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.028	H1	N3	C5	118.608
H2	N3	C5	122.046	N3	C5	O4	121.859
N3	C5	C8	114.845	O4	C5	C8	123.297
C5	C8	H6	107.626	C5	C8	H7	108.008
C5	C8	C12	113.338	H6	C8	H7	106.268
H6	C8	C12	110.585	H7	C8	C12	110.710
C8	C12	H9	110.055	C8	C12	H10	110.993
C8	C12	H11	110.984	H9	C12	H10	108.513
H9	C12	H11	108.575	H10	C12	H11	107.631

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/aug-cc-pVTZ

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	H	0.130
2	H	0.126
3	N	-0.330
4	O	-0.757
5	C	0.478
6	H	0.266
7	H	0.270
8	C	-0.135
9	H	0.273
10	H	0.277
11	H	0.283
12	C	-0.879

	x	y	z	Total
	-0.676	-3.828	0.118	3.889
CHELPG
AIM
ESP

	x	y	z
x	7.738	0.305	0.012
y	0.305	7.190	0.001
z	0.012	0.001	5.550

<r²>	127.298
(<r²>)^1/2	11.283

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)