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	hartrees
Energy at 0K	-247.119589
Energy at 298.15K	-247.127759
HF Energy	-247.119589
Nuclear repulsion energy	180.340086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3967	3595	52.79
2	A	3830	3472	53.90
3	A	3255	2950	34.99
4	A	3236	2933	34.24
5	A	3189	2891	14.98
6	A	3177	2880	26.75
7	A	3161	2865	32.99
8	A	1935	1754	411.22
9	A	1769	1603	121.66
10	A	1618	1467	10.63
11	A	1608	1457	5.75
12	A	1590	1441	5.56
13	A	1549	1404	17.14
14	A	1531	1387	54.21
15	A	1399	1268	0.01
16	A	1382	1253	163.37
17	A	1218	1104	2.45
18	A	1205	1092	0.46
19	A	1143	1036	11.43
20	A	1071	971	2.03
21	A	885	802	9.06
22	A	850	771	1.57
23	A	669	606	8.87
24	A	653	592	13.92
25	A	538	488	2.84
26	A	476	432	4.44
27	A	274	248	10.15
28	A	234	212	0.02
29	A	117	106	228.90
30	A	20	18	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.972	0.041	-0.005
C2	-0.669	-0.743	0.008
C3	0.562	0.142	-0.008
O4	0.511	1.333	0.007
N5	1.736	-0.528	-0.022
H6	-2.815	-0.639	0.007
H7	-2.041	0.692	0.855
H8	-2.042	0.659	-0.889
H9	-0.613	-1.408	-0.848
H10	-0.613	-1.375	0.890
H11	1.778	-1.514	0.055
H12	2.585	-0.024	0.045

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5203	2.5356	2.7992	3.7511	1.0833	1.0809	1.0809	2.1579	2.1568	4.0598	4.5580
C2	1.5203		1.5165	2.3886	2.4149	2.1482	2.1583	2.1572	1.0851	1.0858	2.5663	3.3335
C3	2.5356	1.5165		1.1923	1.3522	3.4660	2.7968	2.7964	2.1181	2.1180	2.0557	2.0312
O4	2.7992	2.3886	1.1923		2.2287	3.8670	2.7650	2.7882	3.0832	3.0620	3.1167	2.4793
N5	3.7511	2.4149	1.3522	2.2287		4.5523	4.0650	4.0534	2.6400	2.6575	0.9893	0.9903
H6	1.0833	2.1482	3.4660	3.8670	4.5523		1.7575	1.7568	2.4846	2.4840	4.6759	5.4355
H7	1.0809	2.1583	2.7968	2.7650	4.0650	1.7575		1.7446	3.0576	2.5126	4.4824	4.7514
H8	1.0809	2.1572	2.7964	2.7882	4.0534	1.7568	1.7446		2.5128	3.0563	4.4945	4.7694
H9	2.1579	1.0851	2.1181	3.0832	2.6400	2.4846	3.0576	2.5128		1.7375	2.5575	3.5969
H10	2.1568	1.0858	2.1180	3.0620	2.6575	2.4840	2.5126	3.0563	1.7375		2.5359	3.5730
H11	4.0598	2.5663	2.0557	3.1167	0.9893	4.6759	4.4824	4.4945	2.5575	2.5359		1.6945
H12	4.5580	3.3335	2.0312	2.4793	0.9903	5.4355	4.7514	4.7694	3.5969	3.5730	1.6945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.436	H1	N3	C5	147.972
H2	N3	C5	114.547	N3	C5	O4	26.926
N3	C5	C8	17.781	O4	C5	C8	41.060
C5	C8	H6	94.863	C5	C8	H7	77.962
C5	C8	C12	8.923	H6	C8	H7	60.257
H6	C8	C12	102.797	H7	C8	C12	78.860
C8	C12	H9	31.126	C8	C12	H10	39.832
C8	C12	H11	70.416	H9	C12	H10	28.047
H9	C12	H11	40.509	H10	C12	H11	40.508

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/Def2TZVPP

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	-0.157
2	C	-0.082
3	C	0.455
4	O	-0.488
5	N	-0.428
6	H	0.059
7	H	0.067
8	H	0.063
9	H	0.055
10	H	0.057
11	H	0.189
12	H	0.209

	x	y	z	Total
	0.725	-3.829	0.143	3.900
CHELPG
AIM
ESP

	x	y	z
x	7.294	-0.289	-0.012
y	-0.289	6.864	0.000
z	-0.012	0.000	5.190

<r²>	127.168
(<r²>)^1/2	11.277

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)