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	hartrees
Energy at 0K	-286.168247
Energy at 298.15K	-286.178788
HF Energy	-286.168247
Nuclear repulsion energy	240.520337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3965	3594	51.13
2	A	3828	3470	54.53
3	A	3235	2932	68.46
4	A	3219	2918	59.86
5	A	3195	2896	20.98
6	A	3187	2888	9.54
7	A	3180	2882	18.19
8	A	3155	2860	33.91
9	A	3149	2855	22.55
10	A	1933	1752	408.78
11	A	1769	1604	125.23
12	A	1628	1476	6.26
13	A	1616	1464	6.24
14	A	1609	1458	1.72
15	A	1589	1440	6.74
16	A	1556	1411	62.09
17	A	1538	1394	5.53
18	A	1469	1332	53.26
19	A	1437	1302	4.16
20	A	1364	1236	122.10
21	A	1361	1234	2.99
22	A	1228	1113	1.10
23	A	1220	1106	1.33
24	A	1164	1055	7.12
25	A	1111	1007	2.17
26	A	990	897	2.89
27	A	961	871	1.76
28	A	907	822	1.07
29	A	810	734	6.32
30	A	682	618	9.24
31	A	664	602	18.14
32	A	542	492	3.26
33	A	464	420	2.48
34	A	366	332	3.74
35	A	262	237	0.04
36	A	194	176	9.77
37	A	165	150	224.97
38	A	106	96	1.20
39	A	20	19	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.726	-0.204	0.030
H2	-2.878	-0.339	1.095
H3	-3.512	0.447	-0.334
H4	-2.854	-1.170	-0.446
C5	-1.351	0.385	-0.260
H6	-1.240	0.546	-1.327
H7	-1.251	1.355	0.204
C8	-0.217	-0.512	0.229
H9	-0.249	-1.475	-0.268
H10	-0.331	-0.706	1.292
N11	2.169	-0.762	-0.168
H12	3.093	-0.407	-0.157
H13	2.037	-1.737	-0.091
C14	1.156	0.100	0.051
O15	1.354	1.276	0.113

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0847	1.0829	1.0851	1.5237	2.1473	2.1532	2.5364	2.8004	2.7542	4.9313	5.8262	5.0058	3.8943	4.3412
H2	1.0847		1.7496	1.7514	2.1664	3.0551	2.5122	2.8043	3.1720	2.5815	5.2204	6.1019	5.2464	4.1902	4.6352
H3	1.0829	1.7496		1.7494	2.1630	2.4814	2.4951	3.4779	3.7876	3.7543	5.8108	6.6627	5.9685	4.6967	4.9564
H4	1.0851	1.7514	1.7494		2.1710	2.5153	3.0612	2.8012	2.6292	3.0993	5.0478	6.0035	4.9372	4.2362	4.8998
C5	1.5237	2.1664	2.1630	2.1710		1.0847	1.0803	1.5270	2.1622	2.1545	3.7038	4.5157	4.0016	2.5425	2.8725
H6	2.1473	3.0551	2.4814	2.5153	1.0847		1.7321	2.1424	2.4880	3.0423	3.8314	4.5890	4.1811	2.8003	3.0559
H7	2.1532	2.5122	2.4951	3.0612	1.0803	1.7321		2.1351	3.0396	2.5062	4.0401	4.7024	4.5237	2.7191	2.6082
C8	2.5364	2.8043	3.4779	2.8012	1.5270	2.1424	2.1351		1.0841	1.0864	2.4317	3.3342	2.5851	1.5137	2.3829
H9	2.8004	3.1720	3.7876	2.6292	2.1622	2.4880	3.0396	1.0841		1.7409	2.5231	3.5107	2.3081	2.1351	3.2068
H10	2.7542	2.5815	3.7543	3.0993	2.1545	3.0423	2.5062	1.0864	1.7409		2.8956	3.7299	2.9295	2.0975	2.8560
N11	4.9313	5.2204	5.8108	5.0478	3.7038	3.8314	4.0401	2.4317	2.5231	2.8956		0.9901	0.9865	1.3487	2.2130
H12	5.8262	6.1019	6.6627	6.0035	4.5157	4.5890	4.7024	3.3342	3.5107	3.7299	0.9901		1.6993	2.0135	2.4352
H13	5.0058	5.2464	5.9685	4.9372	4.0016	4.1811	4.5237	2.5851	2.3081	2.9295	0.9865	1.6993		2.0426	3.0959
C14	3.8943	4.1902	4.6967	4.2362	2.5425	2.8003	2.7191	1.5137	2.1351	2.0975	1.3487	2.0135	2.0426		1.1937
O15	4.3412	4.6352	4.9564	4.8998	2.8725	3.0559	2.6082	2.3829	3.2068	2.8560	2.2130	2.4352	3.0959	1.1937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.675	C1	C5	H7	110.400
C1	C5	C8	112.490	H2	C1	H3	107.638
H2	C1	H4	107.645	H2	C1	C5	111.194
H3	C1	H4	107.597	H3	C1	C5	111.033
H4	C1	C5	111.546	C5	C8	H9	110.663
C5	C8	H10	109.917	C5	C8	C14	113.473
H6	C5	H7	106.275	H6	C5	C8	109.058
H7	C5	C8	108.742	C8	C14	N11	116.204
C8	C14	O15	122.886	H9	C8	H10	106.655
H9	C8	C14	109.434	H10	C8	C14	106.395
N11	C14	O15	120.905	H12	N11	H13	118.574
H12	N11	C14	118.028	H13	N11	C14	121.246

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HF/Def2TZVPP

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	-0.178
2	H	0.046
3	H	0.066
4	H	0.044
5	C	-0.001
6	H	0.037
7	H	0.049
8	C	-0.110
9	H	0.055
10	H	0.064
11	N	-0.421
12	H	0.207
13	H	0.188
14	C	0.442
15	O	-0.487

	x	y	z	Total
	-0.007	-3.773	0.132	3.775
CHELPG
AIM
ESP

	x	y	z
x	9.416	-0.196	-0.045
y	-0.196	8.367	0.005
z	-0.045	0.005	6.619

<r²>	216.426
(<r²>)^1/2	14.711

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)