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	hartrees
Energy at 0K	-246.945957
Energy at 298.15K	-246.954586
Nuclear repulsion energy	178.515755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4001	3603	53.62
2	A	3847	3464	59.04
3	A	3320	2989	48.59
4	A	3298	2970	45.79
5	A	3251	2927	21.79
6	A	3220	2899	27.46
7	A	3206	2887	51.17
8	A	1844	1660	427.79
9	A	1804	1625	83.29
10	A	1649	1485	12.08
11	A	1640	1477	7.98
12	A	1631	1469	12.87
13	A	1576	1419	5.20
14	A	1549	1395	102.83
15	A	1414	1273	166.62
16	A	1411	1270	5.04
17	A	1236	1113	1.46
18	A	1231	1109	3.87
19	A	1171	1054	7.26
20	A	1103	993	6.87
21	A	905	815	32.23
22	A	859	773	0.17
23	A	703	633	205.01
24	A	642	578	13.74
25	A	583	525	174.98
26	A	522	470	46.51
27	A	475	428	5.88
28	A	274	247	11.73
29	A	217	196	0.10
30	A	3	2	1.46

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	-0.003	-0.015
H2	-1.813	-1.525	-0.014
N3	-1.757	-0.535	-0.009
O4	-0.511	1.359	0.006
C5	-0.560	0.129	0.003
H6	0.634	-1.379	0.903
H7	0.623	-1.425	-0.838
C8	0.676	-0.755	0.016
H9	2.832	-0.635	0.004
H10	2.046	0.652	-0.903
H11	2.052	0.703	0.841
C12	1.984	0.041	-0.012

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7122	0.9947	2.4914	2.0417	3.6303	3.6154	3.3591	5.4655	4.7725	4.7791	4.5815
H2	1.7122		0.9922	3.1643	2.0752	2.6176	2.5742	2.6062	4.7296	4.5195	4.5420	4.1078
N3	0.9947	0.9922		2.2663	1.3683	2.6948	2.6725	2.4431	4.5893	4.0823	4.0932	3.7847
O4	2.4914	3.1643	2.2663		1.2310	3.1003	3.1219	2.4246	3.8918	2.8039	2.7734	2.8214
C5	2.0417	2.0752	1.3683	1.2310		2.1237	2.1259	1.5198	3.4763	2.8079	2.8018	2.5454
H6	3.6303	2.6176	2.6948	3.1003	2.1237		1.7414	1.0859	2.4884	3.0632	2.5194	2.1630
H7	3.6154	2.5742	2.6725	3.1219	2.1259	1.7414		1.0857	2.4917	2.5186	3.0631	2.1638
C8	3.3591	2.6062	2.4431	2.4246	1.5198	1.0859	1.0857		2.1586	2.1681	2.1674	1.5314
H9	5.4655	4.7296	4.5893	3.8918	3.4763	2.4884	2.4917	2.1586		1.7597	1.7601	1.0843
H10	4.7725	4.5195	4.0823	2.8039	2.8079	3.0632	2.5186	2.1681	1.7597		1.7443	1.0818
H11	4.7791	4.5420	4.0932	2.7734	2.8018	2.5194	3.0631	2.1674	1.7601	1.7443		1.0816
C12	4.5815	4.1078	3.7847	2.8214	2.5454	2.1630	2.1638	1.5314	1.0843	1.0818	1.0816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.026	H1	N3	C5	118.698
H2	N3	C5	122.276	N3	C5	O4	121.274
N3	C5	C8	115.443	O4	C5	C8	123.282
C5	C8	H6	108.018	C5	C8	H7	108.206
C5	C8	C12	113.071	H6	C8	H7	106.620
H6	C8	C12	110.305	H7	C8	C12	110.377
C8	C12	H9	110.053	C8	C12	H10	110.955
C8	C12	H11	110.911	H9	C12	H10	108.662
H9	C12	H11	108.710	H10	C12	H11	107.466

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/SDD

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	0.386
2	H	0.364
3	N	-0.830
4	O	-0.443
5	C	0.507
6	H	0.201
7	H	0.198
8	C	-0.409
9	H	0.168
10	H	0.196
11	H	0.199
12	C	-0.537

	x	y	z	Total
	-0.675	-4.478	-0.011	4.529
CHELPG
AIM
ESP

	x	y	z
x	6.037	0.353	0.010
y	0.353	6.268	0.003
z	0.010	0.003	4.173

<r²>	129.289
(<r²>)^1/2	11.371

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)