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	hartrees
Energy at 0K	-45.935423
Energy at 298.15K	-45.943878
Nuclear repulsion energy	100.163243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3960	3556	41.67
2	A	3826	3436	44.20
3	A	3326	2987	58.16
4	A	3299	2963	62.70
5	A	3272	2938	29.24
6	A	3235	2905	31.35
7	A	3224	2895	56.08
8	A	1957	1757	437.96
9	A	1785	1603	115.62
10	A	1629	1462	11.79
11	A	1619	1454	4.38
12	A	1607	1443	2.68
13	A	1567	1408	29.10
14	A	1530	1374	41.01
15	A	1397	1255	0.73
16	A	1379	1238	159.11
17	A	1222	1098	5.30
18	A	1198	1075	1.03
19	A	1148	1031	9.70
20	A	1073	963	2.30
21	A	875	786	12.48
22	A	857	769	1.99
23	A	667	599	12.21
24	A	637	572	38.78
25	A	523	470	15.59
26	A	466	419	6.43
27	A	357	321	294.49
28	A	268	241	10.35
29	A	232	208	0.28
30	A	33	30	2.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.598	0.030	-0.005
H2	-1.819	-1.486	0.068
N3	-1.765	-0.509	-0.139
O4	-0.525	1.370	0.061
C5	-0.573	0.162	0.021
H6	0.651	-1.191	1.115
H7	0.567	-1.550	-0.599
C8	0.664	-0.736	0.121
H9	2.827	-0.640	0.013
H10	2.007	0.478	-1.089
H11	2.073	0.841	0.632
C12	1.976	0.035	-0.094

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7057	1.0014	2.4696	2.0301	3.6468	3.5872	3.3536	5.4661	4.7524	4.7834	4.5747
H2	1.7057		0.9995	3.1351	2.0668	2.6988	2.4787	2.5946	4.7226	4.4537	4.5691	4.0915
N3	1.0014	0.9995		2.2603	1.3778	2.8056	2.5950	2.4537	4.5961	4.0135	4.1406	3.7805
O4	2.4696	3.1351	2.2603		1.2092	3.0078	3.1861	2.4191	3.9078	2.9204	2.7114	2.8383
C5	2.0301	2.0668	1.3778	1.2092		2.1269	2.1480	1.5320	3.4926	2.8261	2.7985	2.5539
H6	3.6468	2.6988	2.8056	3.0078	2.1269		1.7533	1.0928	2.5006	3.0794	2.5262	2.1724
H7	3.5872	2.4787	2.5950	3.1861	2.1480	1.7533		1.0908	2.5117	2.5347	3.0816	2.1799
C8	3.3536	2.5946	2.4537	2.4191	1.5320	1.0928	1.0908		2.1673	2.1778	2.1752	1.5367
H9	5.4661	4.7226	4.5961	3.9078	3.4926	2.5006	2.5117	2.1673		1.7708	1.7727	1.0915
H10	4.7524	4.4537	4.0135	2.9204	2.8261	3.0794	2.5347	2.1778	1.7708		1.7602	1.0900
H11	4.7834	4.5691	4.1406	2.7114	2.7985	2.5262	3.0816	2.1752	1.7727	1.7602		1.0882
C12	4.5747	4.0915	3.7805	2.8383	2.5539	2.1724	2.1799	1.5367	1.0915	1.0900	1.0882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	116.963	H1	N3	C5	116.251
H2	N3	C5	119.935	N3	C5	O4	121.657
N3	C5	C8	114.872	O4	C5	C8	123.466
C5	C8	H6	107.062	C5	C8	H7	108.793
C5	C8	C12	112.664	H6	C8	H7	106.821
H6	C8	C12	110.271	H7	C8	C12	110.986
C8	C12	H9	109.950	C8	C12	H10	110.864
C8	C12	H11	110.767	H9	C12	H10	108.531
H9	C12	H11	108.840	H10	C12	H11	107.818

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/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	H	0.371
2	H	0.357
3	N	-0.539
4	O	-0.254
5	C	-0.058
6	H	0.100
7	H	0.104
8	C	-0.102
9	H	0.124
10	H	0.113
11	H	0.134
12	C	-0.350

	x	y	z	Total
	-0.684	-3.896	0.616	4.003
CHELPG
AIM
ESP

	x	y	z
x	6.438	0.309	0.056
y	0.309	6.207	0.017
z	0.056	0.017	4.414

<r²>	107.536
(<r²>)^1/2	10.370

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)