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	hartrees
Energy at 0K	-248.236635
Energy at 298.15K	-248.244632
Nuclear repulsion energy	177.389232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3592	22.49
2	A	3471	3451	14.60
3	A	3080	3062	13.14
4	A	3068	3050	21.04
5	A	2998	2980	15.49
6	A	2988	2970	22.74
7	A	2954	2937	21.91
8	A	1747	1737	232.78
9	A	1535	1526	101.07
10	A	1426	1418	11.34
11	A	1411	1403	7.03
12	A	1390	1382	4.42
13	A	1352	1344	53.45
14	A	1344	1336	18.34
15	A	1235	1228	61.85
16	A	1229	1222	2.59
17	A	1088	1082	1.38
18	A	1046	1040	0.37
19	A	1040	1034	0.93
20	A	973	968	3.39
21	A	791	787	8.55
22	A	771	766	6.00
23	A	621	617	4.05
24	A	586	582	11.31
25	A	485	483	7.59
26	A	430	427	2.67
27	A	252	251	11.52
28	A	241	240	170.80
29	A	196	195	1.06
30	A	36	36	1.95

Atom	x (Å)	y (Å)	z (Å)
H1	2.610	-0.008	0.017
H2	1.798	-1.554	-0.049
N3	1.748	-0.548	0.114
O4	0.515	1.367	-0.052
C5	0.562	0.137	-0.023
H6	-0.677	-1.229	-1.122
H7	-0.595	-1.585	0.615
C8	-0.684	-0.751	-0.115
H9	-2.864	-0.603	-0.076
H10	-2.030	0.448	1.119
H11	-2.016	0.898	-0.603
C12	-1.975	0.037	0.091

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7472	1.0214	2.5068	2.0538	3.6864	3.6216	3.3795	5.5068	4.7909	4.7543	4.5858
H2	1.7472		1.0198	3.1903	2.0951	2.7171	2.4836	2.6098	4.7581	4.4750	4.5679	4.0972
N3	1.0214	1.0198		2.2841	1.3775	2.8056	2.6111	2.4519	4.6166	4.0350	4.0958	3.7693
O4	2.5068	3.1903	2.2841		1.2310	3.0502	3.2237	2.4350	3.9114	2.9488	2.6325	2.8270
C5	2.0538	2.0951	1.3775	1.2310		2.1463	2.1706	1.5330	3.5050	2.8493	2.7492	2.5413
H6	3.6864	2.7171	2.8056	3.0502	2.1463		1.7743	1.1139	2.5038	3.1083	2.5661	2.1813
H7	3.6216	2.4836	2.6111	3.2237	2.1706	1.7743		1.1119	2.5669	2.5389	3.1090	2.1928
C8	3.3795	2.6098	2.4519	2.4350	1.5330	1.1139	1.1119		2.1851	2.1845	2.1749	1.5263
H9	5.5068	4.7581	4.6166	3.9114	3.5050	2.5038	2.5669	2.1851		1.7960	1.8024	1.1076
H10	4.7909	4.4750	4.0350	2.9488	2.8493	3.1083	2.5389	2.1845	1.7960		1.7796	1.1080
H11	4.7543	4.5679	4.0958	2.6325	2.7492	2.5661	3.1090	2.1749	1.8024	1.7796		1.1069
C12	4.5858	4.0972	3.7693	2.8270	2.5413	2.1813	2.1928	1.5263	1.1076	1.1080	1.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	117.734	H1	N3	C5	117.002
H2	N3	C5	121.122	N3	C5	O4	122.146
N3	C5	C8	114.694	O4	C5	C8	123.154
C5	C8	H6	107.303	C5	C8	H7	109.273
C5	C8	C12	112.339	H6	C8	H7	105.718
H6	C8	C12	110.441	H7	C8	C12	111.472
C8	C12	H9	111.116	C8	C12	H10	111.045
C8	C12	H11	110.357	H9	C12	H10	108.309
H9	C12	H11	108.962	H10	C12	H11	106.925

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: PBEPBE/cc-pVDZ

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	0.097
2	H	0.089
3	N	-0.075
4	O	-0.235
5	C	0.067
6	H	0.050
7	H	0.035
8	C	-0.102
9	H	0.021
10	H	0.041
11	H	0.048
12	C	-0.038

	x	y	z	Total
	1.074	-3.240	-0.352	3.432
CHELPG
AIM
ESP

	x	y	z
x	7.962	-0.365	0.083
y	-0.365	6.994	0.010
z	0.083	0.010	4.728

<r²>	129.276
(<r²>)^1/2	11.370

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)