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	hartrees
Energy at 0K	-247.035848
Energy at 298.15K	-247.044407
Nuclear repulsion energy	179.817138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3938	3576	47.32
2	A	3803	3453	44.40
3	A	3286	2984	30.07
4	A	3268	2967	33.09
5	A	3215	2919	18.06
6	A	3195	2901	25.86
7	A	3174	2882	34.41
8	A	1975	1793	382.90
9	A	1756	1594	121.75
10	A	1599	1452	15.54
11	A	1588	1442	5.26
12	A	1572	1427	4.66
13	A	1548	1406	43.62
14	A	1518	1378	30.52
15	A	1388	1260	1.48
16	A	1383	1256	128.15
17	A	1224	1112	5.44
18	A	1194	1084	1.09
19	A	1150	1044	7.27
20	A	1075	976	2.53
21	A	884	803	14.51
22	A	861	782	2.69
23	A	663	602	27.61
24	A	657	596	14.89
25	A	525	477	15.82
26	A	481	437	5.87
27	A	344	312	233.84
28	A	276	250	9.91
29	A	237	215	0.22
30	A	52	47	0.93

Atom	x (Å)	y (Å)	z (Å)
H1	-2.572	0.007	0.086
H2	-1.786	-1.500	0.162
N3	-1.745	-0.532	-0.074
O4	-0.509	1.334	0.022
C5	-0.561	0.140	0.004
H6	0.626	-1.348	0.946
H7	0.602	-1.450	-0.800
C8	0.672	-0.745	0.033
H9	2.827	-0.638	0.008
H10	2.033	0.628	-0.942
H11	2.047	0.734	0.813
C12	1.974	0.041	-0.025

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7016	0.9996	2.4542	2.0174	3.5786	3.6034	3.3304	5.4385	4.7591	4.7322	4.5472
H2	1.7016		0.9973	3.1117	2.0529	2.5409	2.5750	2.5744	4.6956	4.5090	4.4837	4.0673
N3	0.9996	0.9973		2.2406	1.3640	2.7076	2.6234	2.4289	4.5748	4.0467	4.0951	3.7631
O4	2.4542	3.1117	2.2406		1.1956	3.0553	3.1083	2.3905	3.8754	2.8085	2.7417	2.7990
C5	2.0174	2.0529	1.3640	1.1956		2.1233	2.1278	1.5174	3.4763	2.8040	2.7940	2.5364
H6	3.5786	2.5409	2.7076	3.0553	2.1233		1.7492	1.0953	2.4956	3.0735	2.5238	2.1651
H7	3.6034	2.5750	2.6234	3.1083	2.1278	1.7492		1.0938	2.5028	2.5270	3.0756	2.1693
C8	3.3304	2.5744	2.4289	2.3905	1.5174	1.0953	1.0938		2.1583	2.1650	2.1646	1.5217
H9	5.4385	4.6956	4.5748	3.8754	3.4763	2.4956	2.5028	2.1583		1.7709	1.7719	1.0917
H10	4.7591	4.5090	4.0467	2.8085	2.8040	3.0735	2.5270	2.1650	1.7709		1.7580	1.0901
H11	4.7322	4.4837	4.0951	2.7417	2.7940	2.5238	3.0756	2.1646	1.7719	1.7580		1.0896
C12	4.5472	4.0673	3.7631	2.7990	2.5364	2.1651	2.1693	1.5217	1.0917	1.0901	1.0896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	116.879	H1	N3	C5	116.345
H2	N3	C5	119.973	N3	C5	O4	122.042
N3	C5	C8	114.813	O4	C5	C8	123.129
C5	C8	H6	107.624	C5	C8	H7	108.059
C5	C8	C12	113.151	H6	C8	H7	106.082
H6	C8	C12	110.591	H7	C8	C12	111.018
C8	C12	H9	110.272	C8	C12	H10	110.897
C8	C12	H11	110.898	H9	C12	H10	108.521
H9	C12	H11	108.642	H10	C12	H11	107.519

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/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	CHELPG
1	H	0.122	0.398
2	H	0.112	0.358
3	N	-0.222	-0.929
4	O	-0.378	-0.604
5	C	0.294	0.758
6	H	0.049	-0.007
7	H	0.052	0.014
8	C	-0.133	0.043
9	H	0.025	0.042
10	H	0.046	0.052
11	H	0.048	0.049
12	C	-0.014	-0.175

	x	y	z	Total
	-0.718	-3.599	0.607	3.720
CHELPG
AIM
ESP

	x	y	z
x	6.581	0.277	-0.010
y	0.277	6.265	-0.017
z	-0.010	-0.017	4.427

<r²>	127.412
(<r²>)^1/2	11.288

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)