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	hartrees
Energy at 0K	-247.109778
Energy at 298.15K	-247.118076
Nuclear repulsion energy	180.312466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3960	3604	49.28
2	A	3823	3479	50.66
3	A	3251	2959	35.70
4	A	3233	2942	35.50
5	A	3186	2900	15.90
6	A	3174	2889	27.04
7	A	3157	2873	32.81
8	A	1942	1768	396.02
9	A	1769	1610	119.52
10	A	1618	1473	10.83
11	A	1608	1463	5.59
12	A	1590	1447	5.56
13	A	1550	1411	19.69
14	A	1531	1394	52.09
15	A	1399	1273	0.02
16	A	1383	1259	157.38
17	A	1220	1110	2.86
18	A	1205	1096	0.57
19	A	1145	1042	10.70
20	A	1071	975	1.99
21	A	885	806	9.70
22	A	851	775	1.77
23	A	669	609	9.90
24	A	654	595	15.47
25	A	537	488	3.63
26	A	476	433	4.32
27	A	274	250	10.07
28	A	234	213	0.04
29	A	171	155	228.29
30	A	32	29	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	-2.578	-0.009	0.022
H2	-1.781	-1.514	0.052
N3	-1.739	-0.531	-0.046
O4	-0.514	1.332	0.018
C5	-0.561	0.140	0.006
H6	0.629	-1.336	0.944
H7	0.606	-1.444	-0.790
C8	0.673	-0.742	0.035
H9	2.819	-0.633	0.006
H10	2.033	0.622	-0.939
H11	2.050	0.731	0.803
C12	1.973	0.043	-0.027

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7032	0.9909	2.4608	2.0220	3.5912	3.5859	3.3323	5.4334	4.7518	4.7509	4.5519
H2	1.7032		0.9885	3.1148	2.0553	2.5759	2.5326	2.5722	4.6840	4.4819	4.5029	4.0650
N3	0.9909	0.9885		2.2299	1.3559	2.6896	2.6241	2.4218	4.5594	4.0434	4.0821	3.7561
O4	2.4608	3.1148	2.2299		1.1927	3.0467	3.1005	2.3896	3.8699	2.8119	2.7479	2.8022
C5	2.0220	2.0553	1.3559	1.1927		2.1159	2.1226	1.5172	3.4682	2.8024	2.7934	2.5370
H6	3.5912	2.5759	2.6896	3.0467	2.1159		1.7376	1.0864	2.4840	3.0574	2.5122	2.1566
H7	3.5859	2.5326	2.6241	3.1005	2.1226	1.7376		1.0855	2.4876	2.5147	3.0581	2.1590
C8	3.3323	2.5722	2.4218	2.3896	1.5172	1.0864	1.0855		2.1497	2.1584	2.1577	1.5204
H9	5.4334	4.6840	4.5594	3.8699	3.4682	2.4840	2.4876	2.1497		1.7570	1.7578	1.0835
H10	4.7518	4.4819	4.0434	2.8119	2.8024	3.0574	2.5147	2.1584	1.7570		1.7451	1.0816
H11	4.7509	4.5029	4.0821	2.7479	2.7934	2.5122	3.0581	2.1577	1.7578	1.7451		1.0810
C12	4.5519	4.0650	3.7561	2.8022	2.5370	2.1566	2.1590	1.5204	1.0835	1.0816	1.0810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.733	H1	N3	C5	118.163
H2	N3	C5	121.701	N3	C5	O4	121.948
N3	C5	C8	114.782	O4	C5	C8	123.268
C5	C8	H6	107.558	C5	C8	H7	108.136
C5	C8	C12	113.265	H6	C8	H7	106.263
H6	C8	C12	110.536	H7	C8	C12	110.781
C8	C12	H9	110.154	C8	C12	H10	110.969
C8	C12	H11	110.948	H9	C12	H10	108.489
H9	C12	H11	108.598	H10	C12	H11	107.593

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	H	0.188	0.394	0.459	0.445
2	H	0.188	0.348	0.441	0.395
3	N	-0.328	-0.912	-1.448	-1.044
4	O	-0.409	-0.609	-1.400	-0.619
5	C	0.330	0.744	1.835	0.806
6	H	0.109	-0.013	-0.044	0.014
7	H	0.110	0.017	-0.044	0.029
8	C	-0.215	0.065	0.123	0.014
9	H	0.096	0.042	-0.061	0.066
10	H	0.105	0.056	-0.033	0.078
11	H	0.108	0.047	-0.027	0.077
12	C	-0.281	-0.180	0.189	-0.262

	x	y	z	Total
	-0.741	-3.769	0.257	3.850
CHELPG
AIM	-0.972	1.295	-0.057	1.621
ESP	-0.710	-3.747	0.283	3.824

	x	y	z
x	7.199	0.283	0.010
y	0.283	6.734	-0.001
z	0.010	-0.001	5.026

<r²>	127.103
(<r²>)^1/2	11.274

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)