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	hartrees
Energy at 0K	-248.457736
Energy at 298.15K	-248.466194
Nuclear repulsion energy	177.383184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3602	24.55
2	A	3604	3467	27.08
3	A	3155	3035	17.76
4	A	3132	3013	33.88
5	A	3069	2953	23.43
6	A	3060	2944	24.87
7	A	3030	2915	21.29
8	A	1724	1659	266.88
9	A	1670	1607	66.34
10	A	1549	1490	10.56
11	A	1537	1479	8.31
12	A	1515	1458	8.57
13	A	1462	1406	15.82
14	A	1421	1367	71.27
15	A	1334	1284	90.36
16	A	1311	1261	20.04
17	A	1142	1099	3.60
18	A	1132	1089	1.24
19	A	1083	1041	4.11
20	A	1036	997	3.13
21	A	841	809	22.77
22	A	801	771	3.33
23	A	685	659	93.51
24	A	610	587	46.97
25	A	533	513	130.47
26	A	499	480	79.92
27	A	444	428	3.68
28	A	265	255	10.24
29	A	197	190	0.69
30	A	35	34	2.28

Atom	x (Å)	y (Å)	z (Å)
H1	-2.596	-0.049	-0.195
H2	-1.766	-1.573	-0.166
N3	-1.734	-0.568	-0.119
O4	-0.538	1.375	0.074
C5	-0.562	0.127	0.040
H6	0.735	-1.054	1.253
H7	0.598	-1.643	-0.400
C8	0.691	-0.729	0.203
H9	2.858	-0.563	0.073
H10	1.992	0.283	-1.225
H11	2.018	0.974	0.398
C12	1.970	0.035	-0.159

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7356	1.0088	2.5169	2.0548	3.7682	3.5753	3.3800	5.4844	4.7135	4.7627	4.5670
H2	1.7356		1.0070	3.2025	2.0933	2.9216	2.3767	2.6242	4.7388	4.3229	4.5959	4.0674
N3	1.0088	1.0070		2.2894	1.3715	2.8659	2.5831	2.4516	4.5958	3.9783	4.0889	3.7530
O4	2.5169	3.2025	2.2894		1.2487	2.9851	3.2589	2.4399	3.9100	3.0460	2.6072	2.8535
C5	2.0548	2.0933	1.3715	1.2487		2.1328	2.1611	1.5262	3.4890	2.8541	2.7388	2.5418
H6	3.7682	2.9216	2.8659	2.9851	2.1328		1.7598	1.1005	2.4782	3.0841	2.5478	2.1693
H7	3.5753	2.3767	2.5831	3.2589	2.1611	1.7598		1.0985	2.5485	2.5164	3.0818	2.1802
C8	3.3800	2.6242	2.4516	2.4399	1.5262	1.1005	1.0985		2.1769	2.1805	2.1673	1.5328
H9	5.4844	4.7388	4.5958	3.9100	3.4890	2.4782	2.5485	2.1769		1.7757	1.7816	1.0950
H10	4.7135	4.3229	3.9783	3.0460	2.8541	3.0841	2.5164	2.1805	1.7757		1.7641	1.0952
H11	4.7627	4.5959	4.0889	2.6072	2.7388	2.5478	3.0818	2.1673	1.7816	1.7641		1.0931
C12	4.5670	4.0674	3.7530	2.8535	2.5418	2.1693	2.1802	1.5328	1.0950	1.0952	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.860	H1	N3	C5	118.575
H2	N3	C5	122.564	N3	C5	O4	121.724
N3	C5	C8	115.468	O4	C5	C8	122.793
C5	C8	H6	107.465	C5	C8	H7	109.774
C5	C8	C12	112.387	H6	C8	H7	106.312
H6	C8	C12	109.845	H7	C8	C12	110.823
C8	C12	H9	110.771	C8	C12	H10	111.046
C8	C12	H11	110.127	H9	C12	H10	108.339
H9	C12	H11	109.025	H10	C12	H11	107.441

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/6-31G

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	0.330
2	H	0.320
3	N	-0.727
4	O	-0.469
5	C	0.528
6	H	0.167
7	H	0.134
8	C	-0.330
9	H	0.125
10	H	0.144
11	H	0.170
12	C	-0.392

	x	y	z	Total
	-0.920	-3.821	-0.123	3.932
CHELPG
AIM
ESP

	x	y	z
x	6.822	0.356	0.215
y	0.356	6.522	0.053
z	0.215	0.053	4.133

<r²>	129.344
(<r²>)^1/2	11.373

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)