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	hartrees
Energy at 0K	-248.260479
Energy at 298.15K	-248.268533
Nuclear repulsion energy	178.997822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3578	35.33
2	A	3630	3453	34.29
3	A	3183	3027	14.06
4	A	3163	3008	25.26
5	A	3102	2950	17.51
6	A	3087	2936	22.27
7	A	3059	2909	19.14
8	A	1843	1752	279.27
9	A	1651	1570	120.72
10	A	1531	1456	11.48
11	A	1520	1446	7.85
12	A	1494	1421	5.70
13	A	1443	1372	22.63
14	A	1431	1361	65.19
15	A	1312	1247	67.90
16	A	1300	1237	15.36
17	A	1141	1086	1.62
18	A	1113	1059	0.37
19	A	1086	1032	2.00
20	A	1021	971	4.28
21	A	828	788	11.63
22	A	807	767	3.92
23	A	663	630	6.69
24	A	608	578	13.25
25	A	508	483	5.89
26	A	440	419	3.23
27	A	262	249	10.63
28	A	208	198	2.59
29	A	181	172	243.84
30	A	37	35	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.955	0.036	-0.142
C2	-0.684	-0.732	0.180
C3	0.558	0.136	0.035
O4	0.525	1.353	0.072
N5	1.722	-0.553	-0.132
H6	-2.841	-0.573	0.061
H7	-2.006	0.948	0.458
H8	-1.977	0.336	-1.194
H9	-0.590	-1.625	-0.451
H10	-0.711	-1.092	1.218
H11	1.767	-1.557	-0.064
H12	2.586	-0.032	-0.119

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5197	2.5212	2.8155	3.7243	1.0943	1.0926	1.0942	2.1727	2.1612	4.0488	4.5414
C2	1.5197		1.5217	2.4121	2.4328	2.1666	2.1561	2.1677	1.0977	1.0994	2.5968	3.3569
C3	2.5212	1.5217		1.2182	1.3632	3.4724	2.7230	2.8241	2.1575	2.1252	2.0820	2.0406
O4	2.8155	2.4121	1.2182		2.2606	3.8778	2.5920	2.9821	3.2225	2.9696	3.1666	2.4910
N5	3.7243	2.4328	1.3632	2.2606		4.5676	4.0627	3.9498	2.5683	2.8342	1.0067	1.0085
H6	1.0943	2.1666	3.4724	3.8778	4.5676		1.7800	1.7741	2.5374	2.4796	4.7132	5.4568
H7	1.0926	2.1561	2.7230	2.5920	4.0627	1.7800		1.7622	3.0749	2.5336	4.5585	4.7310
H8	1.0942	2.1677	2.8241	2.9821	3.9498	1.7741	1.7622		2.5142	3.0757	4.3440	4.7019
H9	2.1727	1.0977	2.1575	3.2225	2.5683	2.5374	3.0749	2.5142		1.7563	2.3888	3.5680
H10	2.1612	1.0994	2.1252	2.9696	2.8342	2.4796	2.5336	3.0757	1.7563		2.8275	3.7119
H11	4.0488	2.5968	2.0820	3.1666	1.0067	4.7132	4.5585	4.3440	2.3888	2.8275		1.7314
H12	4.5414	3.3569	2.0406	2.4910	1.0085	5.4568	4.7310	4.7019	3.5680	3.7119	1.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.984	H1	N3	C5	145.361
H2	N3	C5	114.861	N3	C5	O4	27.145
N3	C5	C8	28.283	O4	C5	C8	48.563
C5	C8	H6	98.681	C5	C8	H7	80.904
C5	C8	C12	8.941	H6	C8	H7	60.443
H6	C8	C12	105.727	H7	C8	C12	80.166
C8	C12	H9	31.797	C8	C12	H10	40.794
C8	C12	H11	67.482	H9	C12	H10	27.830
H9	C12	H11	35.788	H10	C12	H11	46.910

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HSEh1PBE/6-31G*

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	C	-0.509
2	C	-0.430
3	C	0.609
4	O	-0.505
5	N	-0.793
6	H	0.165
7	H	0.200
8	H	0.181
9	H	0.173
10	H	0.195
11	H	0.353
12	H	0.361

	x	y	z	Total
	0.985	-3.506	0.194	3.647
CHELPG
AIM
ESP

	x	y	z
x	6.970	-0.322	-0.158
y	-0.322	6.455	0.030
z	-0.158	0.030	4.347

<r²>	127.133
(<r²>)^1/2	11.275

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)