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	hartrees
Energy at 0K	-248.483017
Energy at 298.15K	-248.491116
Nuclear repulsion energy	178.941609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3596	37.58
2	A	3609	3459	31.60
3	A	3174	3042	14.87
4	A	3165	3033	18.98
5	A	3096	2967	12.24
6	A	3079	2950	20.53
7	A	3052	2925	22.81
8	A	1833	1756	282.37
9	A	1604	1537	123.73
10	A	1479	1418	15.55
11	A	1467	1406	6.86
12	A	1447	1386	5.59
13	A	1421	1362	57.34
14	A	1398	1340	20.17
15	A	1286	1232	71.34
16	A	1278	1225	2.07
17	A	1131	1084	1.28
18	A	1091	1046	0.10
19	A	1083	1038	0.82
20	A	1008	966	4.09
21	A	821	787	10.13
22	A	806	773	5.01
23	A	633	606	7.19
24	A	609	583	10.43
25	A	502	481	7.91
26	A	447	428	3.18
27	A	256	246	9.62
28	A	228	219	193.36
29	A	201	193	3.29
30	A	30	28	0.89

Atom	x (Å)	y (Å)	z (Å)
H1	-2.591	0.010	0.037
H2	-1.797	-1.528	0.090
N3	-1.746	-0.533	-0.071
O4	-0.500	1.352	0.027
C5	-0.558	0.137	0.010
H6	0.637	-1.334	0.989
H7	0.599	-1.494	-0.762
C8	0.674	-0.753	0.051
H9	2.837	-0.628	0.030
H10	2.023	0.586	-0.990
H11	2.023	0.781	0.765
C12	1.965	0.037	-0.041

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7318	1.0110	2.4847	2.0375	3.6246	3.6169	3.3533	5.4658	4.7621	4.7348	4.5576
H2	1.7318		1.0090	3.1586	2.0765	2.6021	2.5439	2.5896	4.7211	4.4976	4.5143	4.0771
N3	1.0110	1.0090		2.2611	1.3657	2.7281	2.6268	2.4324	4.5847	4.0372	4.0778	3.7547
O4	2.4847	3.1586	2.2611		1.2164	3.0711	3.1507	2.4101	3.8798	2.8255	2.6900	2.7945
C5	2.0375	2.0765	1.3657	1.2164		2.1333	2.1434	1.5202	3.4802	2.8041	2.7655	2.5259
H6	3.6246	2.6021	2.7281	3.0711	2.1333		1.7593	1.1039	2.5017	3.0863	2.5386	2.1692
H7	3.6169	2.5439	2.6268	3.1507	2.1434	1.7593		1.1026	2.5269	2.5308	3.0877	2.1752
C8	3.3533	2.5896	2.4324	2.4101	1.5202	1.1039	1.1026		2.1671	2.1677	2.1643	1.5172
H9	5.4658	4.7211	4.5847	3.8798	3.4802	2.5017	2.5269	2.1671		1.7825	1.7851	1.0987
H10	4.7621	4.4976	4.0372	2.8255	2.8041	3.0863	2.5308	2.1677	1.7825		1.7656	1.0983
H11	4.7348	4.5143	4.0778	2.6900	2.7655	2.5386	3.0877	2.1643	1.7851	1.7656		1.0976
C12	4.5576	4.0771	3.7547	2.7945	2.5259	2.1692	2.1752	1.5172	1.0987	1.0983	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.033	H1	N3	C5	117.236
H2	N3	C5	121.225	N3	C5	O4	122.151
N3	C5	C8	114.775	O4	C5	C8	123.066
C5	C8	H6	107.713	C5	C8	H7	108.566
C5	C8	C12	112.524	H6	C8	H7	105.755
H6	C8	C12	110.715	H7	C8	C12	111.274
C8	C12	H9	110.860	C8	C12	H10	110.931
C8	C12	H11	110.701	H9	C12	H10	108.455
H9	C12	H11	108.737	H10	C12	H11	107.036

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/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	0.111
2	H	0.103
3	N	-0.128
4	O	-0.279
5	C	0.131
6	H	0.060
7	H	0.056
8	C	-0.139
9	H	0.033
10	H	0.055
11	H	0.058
12	C	-0.060

	x	y	z	Total
	-1.006	-3.395	0.381	3.562
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	127.466
(<r²>)^1/2	11.290

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)