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	hartrees
Energy at 0K	-248.473736
Energy at 298.15K	-248.481862
HF Energy	-248.473736
Nuclear repulsion energy	178.644728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3611	48.23
2	A	3648	3474	43.00
3	A	3173	3021	18.88
4	A	3162	3011	24.43
5	A	3103	2955	11.80
6	A	3080	2933	24.87
7	A	3060	2914	24.50
8	A	1819	1732	364.01
9	A	1636	1558	136.19
10	A	1518	1446	11.89
11	A	1499	1428	8.68
12	A	1489	1418	8.20
13	A	1434	1366	33.04
14	A	1418	1351	58.03
15	A	1298	1237	87.11
16	A	1294	1232	14.02
17	A	1131	1077	0.68
18	A	1112	1059	0.16
19	A	1078	1027	3.21
20	A	1014	966	4.63
21	A	830	791	7.30
22	A	801	763	3.05
23	A	642	611	4.88
24	A	602	574	8.29
25	A	509	485	6.08
26	A	449	428	3.75
27	A	252	240	9.93
28	A	212	202	10.15
29	A	196	186	223.14
30	A	61	58	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.975	0.036	-0.007
C2	-0.673	-0.756	0.010
C3	0.561	0.143	-0.003
O4	0.502	1.359	0.007
N5	1.748	-0.535	-0.022
H6	-2.831	-0.645	0.004
H7	-2.041	0.696	0.861
H8	-2.037	0.662	-0.900
H9	-0.619	-1.429	-0.854
H10	-0.623	-1.394	0.901
H11	1.798	-1.539	0.047
H12	2.616	-0.025	0.037

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5235	2.5378	2.8083	3.7667	1.0936	1.0923	1.0924	2.1683	2.1671	4.0888	4.5917
C2	1.5235		1.5267	2.4194	2.4319	2.1602	2.1683	2.1673	1.0969	1.0974	2.5927	3.3698
C3	2.5378	1.5267		1.2172	1.3676	3.4816	2.7963	2.7969	2.1419	2.1408	2.0888	2.0628
O4	2.8083	2.4194	1.2172		2.2670	3.8889	2.7633	2.7854	3.1257	3.1059	3.1746	2.5270
N5	3.7667	2.4319	1.3676	2.2670		4.5804	4.0807	4.0659	2.6639	2.6864	1.0078	1.0081
H6	1.0936	2.1602	3.4816	3.8889	4.5804		1.7766	1.7759	2.4984	2.4977	4.7144	5.4821
H7	1.0923	2.1683	2.7963	2.7633	4.0807	1.7766		1.7617	3.0787	2.5257	4.5160	4.7841
H8	1.0924	2.1673	2.7969	2.7854	4.0659	1.7759	1.7617		2.5261	3.0773	4.5219	4.7962
H9	2.1683	1.0969	2.1419	3.1257	2.6639	2.4984	3.0787	2.5261		1.7561	2.5822	3.6375
H10	2.1671	1.0974	2.1408	3.1059	2.6864	2.4977	2.5257	3.0773	1.7561		2.5718	3.6217
H11	4.0888	2.5927	2.0888	3.1746	1.0078	4.7144	4.5160	4.5219	2.5822	2.5718		1.7207
H12	4.5917	3.3698	2.0628	2.5270	1.0081	5.4821	4.7841	4.7962	3.6375	3.6217	1.7207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.656	H1	N3	C5	147.852
H2	N3	C5	114.216	N3	C5	O4	26.935
N3	C5	C8	17.963	O4	C5	C8	41.002
C5	C8	H6	95.143	C5	C8	H7	77.983
C5	C8	C12	9.026	H6	C8	H7	60.289
H6	C8	C12	103.222	H7	C8	C12	79.018
C8	C12	H9	31.175	C8	C12	H10	39.904
C8	C12	H11	70.475	H9	C12	H10	27.998
H9	C12	H11	40.461	H10	C12	H11	40.599

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: wB97X-D/6-31+G**

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	-0.552
2	C	-0.209
3	C	0.397
4	O	-0.526
5	N	-0.607
6	H	0.151
7	H	0.183
8	H	0.172
9	H	0.163
10	H	0.181
11	H	0.312
12	H	0.334

	x	y	z	Total
	0.806	-3.847	0.028	3.930
CHELPG
AIM
ESP

	x	y	z
x	7.733	-0.385	-0.068
y	-0.385	7.438	-0.000
z	-0.068	-0.000	5.442

<r²>	128.548
(<r²>)^1/2	11.338

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)