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	hartrees
Energy at 0K	-248.282616
Energy at 298.15K	-248.290576
Nuclear repulsion energy	177.760696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3601	15.90
2	A	3505	3469	12.37
3	A	3071	3039	19.18
4	A	3052	3021	32.93
5	A	2991	2960	22.59
6	A	2985	2954	26.70
7	A	2955	2925	24.32
8	A	1739	1721	264.36
9	A	1599	1583	97.88
10	A	1475	1460	11.63
11	A	1462	1447	10.29
12	A	1431	1416	8.34
13	A	1375	1360	9.12
14	A	1360	1346	75.39
15	A	1261	1248	22.91
16	A	1251	1238	54.70
17	A	1097	1085	2.02
18	A	1069	1058	0.26
19	A	1040	1030	2.23
20	A	983	973	3.70
21	A	797	789	8.30
22	A	768	760	5.28
23	A	649	642	4.32
24	A	589	582	10.12
25	A	493	488	6.73
26	A	424	420	3.23
27	A	254	251	9.68
28	A	202	200	125.66
29	A	193	191	93.78
30	A	36	36	2.63

Atom	x (Å)	y (Å)	z (Å)
H1	-2.602	-0.050	-0.143
H2	-1.765	-1.578	-0.083
N3	-1.728	-0.566	-0.138
O4	-0.540	1.364	0.076
C5	-0.563	0.138	0.039
H6	0.728	-1.062	1.249
H7	0.601	-1.646	-0.410
C8	0.692	-0.728	0.196
H9	2.863	-0.560	0.080
H10	1.997	0.293	-1.223
H11	2.014	0.978	0.408
C12	1.968	0.036	-0.154

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7428	1.0150	2.5097	2.0555	3.7484	3.5884	3.3801	5.4931	4.7367	4.7610	4.5706
H2	1.7428		1.0135	3.1904	2.0984	2.8734	2.3896	2.6152	4.7414	4.3536	4.5886	4.0673
N3	1.0150	1.0135		2.2767	1.3729	2.8643	2.5814	2.4486	4.5962	3.9739	4.0850	3.7447
O4	2.5097	3.1904	2.2767		1.2265	2.9783	3.2552	2.4304	3.9091	3.0448	2.6042	2.8470
C5	2.0555	2.0984	1.3729	1.2265		2.1383	2.1771	1.5330	3.4967	2.8588	2.7356	2.5404
H6	3.7484	2.8734	2.8643	2.9783	2.1383		1.7640	1.1059	2.4855	3.0920	2.5540	2.1705
H7	3.5884	2.3896	2.5814	3.2552	2.1771	1.7640		1.1041	2.5565	2.5236	3.0907	2.1822
C8	3.3801	2.6152	2.4486	2.4304	1.5330	1.1059	1.1041		2.1802	2.1813	2.1683	1.5271
H9	5.4931	4.7414	4.5962	3.9091	3.4967	2.4855	2.5565	2.1802		1.7818	1.7874	1.1003
H10	4.7367	4.3536	3.9739	3.0448	2.8588	3.0920	2.5236	2.1813	1.7818		1.7698	1.1003
H11	4.7610	4.5886	4.0850	2.6042	2.7356	2.5540	3.0907	2.1683	1.7874	1.7698		1.0984
C12	4.5706	4.0673	3.7447	2.8470	2.5404	2.1705	2.1822	1.5271	1.1003	1.1003	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.444	H1	N3	C5	118.036
H2	N3	C5	122.408	N3	C5	O4	122.191
N3	C5	C8	114.731	O4	C5	C8	123.077
C5	C8	H6	107.136	C5	C8	H7	110.228
C5	C8	C12	112.235	H6	C8	H7	105.916
H6	C8	C12	110.016	H7	C8	C12	111.043
C8	C12	H9	111.117	C8	C12	H10	111.198
C8	C12	H11	110.287	H9	C12	H10	108.132
H9	C12	H11	108.772	H10	C12	H11	107.208

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: PBEPBE/6-311G*

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	0.343
2	H	0.343
3	N	-0.753
4	O	-0.333
5	C	0.464
6	H	0.238
7	H	0.216
8	C	-0.550
9	H	0.211
10	H	0.222
11	H	0.236
12	C	-0.637

	x	y	z	Total
	-1.068	-3.443	0.128	3.607
CHELPG
AIM
ESP

	x	y	z
x	8.013	0.381	0.168
y	0.381	7.109	0.012
z	0.168	0.012	4.929

<r²>	129.128
(<r²>)^1/2	11.363

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)