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	hartrees
Energy at 0K	-248.458510
Energy at 298.15K	-248.466475
Nuclear repulsion energy	178.965920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3621	36.54
2	A	3626	3486	33.48
3	A	3154	3033	14.33
4	A	3139	3017	22.63
5	A	3075	2956	13.75
6	A	3061	2943	21.34
7	A	3034	2917	19.81
8	A	1817	1747	260.68
9	A	1614	1552	109.07
10	A	1495	1438	9.84
11	A	1485	1428	6.42
12	A	1459	1403	5.53
13	A	1407	1353	25.56
14	A	1403	1348	54.46
15	A	1285	1235	78.61
16	A	1280	1231	8.69
17	A	1122	1079	1.32
18	A	1095	1052	0.19
19	A	1067	1026	1.58
20	A	1003	965	3.58
21	A	816	785	9.06
22	A	792	761	4.06
23	A	644	619	3.80
24	A	601	577	9.94
25	A	504	485	3.66
26	A	438	421	3.36
27	A	254	244	9.89
28	A	199	192	0.30
29	A	156	150	190.51
30	A	33	32	1.78

Atom	x (Å)	y (Å)	z (Å)
H1	-2.593	-0.018	-0.066
H2	-1.781	-1.544	-0.032
N3	-1.736	-0.543	-0.094
O4	-0.515	1.352	0.050
C5	-0.560	0.139	0.023
H6	0.674	-1.208	1.116
H7	0.592	-1.571	-0.597
C8	0.679	-0.745	0.120
H9	2.840	-0.601	0.059
H10	2.012	0.446	-1.108
H11	2.018	0.882	0.597
C12	1.966	0.038	-0.095

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7290	1.0058	2.4916	2.0411	3.6724	3.5832	3.3567	5.4656	4.7444	4.7445	4.5593
H2	1.7290		1.0039	3.1615	2.0799	2.7305	2.4394	2.5907	4.7169	4.4164	4.5510	4.0675
N3	1.0058	1.0039		2.2587	1.3643	2.7773	2.5938	2.4323	4.5785	4.0065	4.0741	3.7468
O4	2.4916	3.1615	2.2587		1.2141	3.0175	3.1920	2.4138	3.8820	2.9240	2.6337	2.8111
C5	2.0411	2.0799	1.3643	1.2141		2.1289	2.1531	1.5247	3.4796	2.8266	2.7435	2.5305
H6	3.6724	2.7305	2.7773	3.0175	2.1289		1.7524	1.0987	2.4854	3.0782	2.5389	2.1655
H7	3.5832	2.4394	2.5938	3.1920	2.1531	1.7524		1.0972	2.5346	2.5193	3.0780	2.1746
C8	3.3567	2.5907	2.4323	2.4138	1.5247	1.0987	1.0972		2.1667	2.1689	2.1602	1.5217
H9	5.4656	4.7169	4.5785	3.8820	3.4796	2.4854	2.5346	2.1667		1.7733	1.7784	1.0937
H10	4.7444	4.4164	4.0065	2.9240	2.8266	3.0782	2.5193	2.1689	1.7733		1.7598	1.0934
H11	4.7445	4.5510	4.0741	2.6337	2.7435	2.5389	3.0780	2.1602	1.7784	1.7598		1.0921
C12	4.5593	4.0675	3.7468	2.8111	2.5305	2.1655	2.1746	1.5217	1.0937	1.0934	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.706	H1	N3	C5	118.114
H2	N3	C5	122.134	N3	C5	O4	122.218
N3	C5	C8	114.576	O4	C5	C8	123.206
C5	C8	H6	107.372	C5	C8	H7	109.326
C5	C8	C12	112.334	H6	C8	H7	105.882
H6	C8	C12	110.421	H7	C8	C12	111.234
C8	C12	H9	110.818	C8	C12	H10	111.009
C8	C12	H11	110.398	H9	C12	H10	108.349
H9	C12	H11	108.896	H10	C12	H11	107.265

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.281
2	H	0.277
3	N	-0.576
4	O	-0.374
5	C	0.446
6	H	0.150
7	H	0.136
8	C	-0.352
9	H	0.131
10	H	0.152
11	H	0.165
12	C	-0.435

	x	y	z	Total
	-0.981	-3.393	0.149	3.535
CHELPG
AIM
ESP

	x	y	z
x	7.476	0.307	0.089
y	0.307	6.693	-0.001
z	0.089	-0.001	4.736

<r²>	127.378
(<r²>)^1/2	11.286

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)