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	hartrees
Energy at 0K	-287.751347
Energy at 298.15K
HF Energy	-287.751347
Nuclear repulsion energy	237.685801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3613	20.64
2	A	3526	3476	15.58
3	A	3049	3005	64.87
4	A	3044	3000	52.26
5	A	3021	2978	8.60
6	A	2998	2955	25.23
7	A	2984	2941	34.64
8	A	2968	2926	36.60
9	A	2958	2916	15.72
10	A	1735	1710	271.80
11	A	1589	1566	95.12
12	A	1483	1462	6.30
13	A	1475	1454	7.08
14	A	1468	1447	2.02
15	A	1437	1417	6.79
16	A	1387	1367	1.08
17	A	1371	1352	55.80
18	A	1331	1312	26.45
19	A	1294	1276	41.11
20	A	1242	1224	47.49
21	A	1226	1209	12.41
22	A	1112	1096	1.29
23	A	1093	1077	2.06
24	A	1049	1034	1.27
25	A	1028	1014	3.82
26	A	909	896	2.52
27	A	871	858	0.86
28	A	824	812	4.48
29	A	740	729	4.61
30	A	661	651	4.74
31	A	604	595	13.93
32	A	509	502	5.95
33	A	418	412	1.81
34	A	337	332	2.14
35	A	244	240	0.88
36	A	199	196	185.37
37	A	184	181	8.59
38	A	83	81	1.41
39	A	9i	9i	4.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.740	-0.193	0.040
H2	-2.884	-0.285	1.125
H3	-3.530	0.463	-0.347
H4	-2.888	-1.189	-0.400
C5	-1.351	0.365	-0.286
H6	-1.240	0.486	-1.373
H7	-1.223	1.363	0.147
C8	-0.220	-0.530	0.234
H9	-0.254	-1.517	-0.249
H10	-0.356	-0.705	1.313
N11	2.185	-0.780	-0.162
H12	3.130	-0.422	-0.176
H13	2.045	-1.777	-0.116
C14	1.162	0.109	0.059
O15	1.350	1.317	0.117

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0986	1.0970	1.0988	1.5319	2.1697	2.1759	2.5505	2.8320	2.7513	4.9638	5.8782	5.0431	3.9138	4.3606
H2	1.0986		1.7730	1.7727	2.1827	3.0884	2.5363	2.8205	3.2135	2.5703	5.2532	6.1546	5.2976	4.2029	4.6382
H3	1.0970	1.7730		1.7727	2.1825	2.5099	2.5258	3.5048	3.8295	3.7681	5.8514	6.7206	6.0128	4.7229	4.9762
H4	1.0988	1.7727	1.7727		2.1881	2.5433	3.0959	2.8205	2.6586	3.0952	5.0945	6.0702	4.9758	4.2774	4.9502
C5	1.5319	2.1827	2.1825	2.1881		1.0991	1.0961	1.5330	2.1787	2.1660	3.7183	4.5504	4.0186	2.5491	2.8921
H6	2.1697	3.0884	2.5099	2.5433	1.0991		1.7549	2.1571	2.4997	3.0681	3.8463	4.6203	4.1823	2.8210	3.1006
H7	2.1759	2.5363	2.5258	3.0959	1.0961	1.7549		2.1444	3.0651	2.5278	4.0375	4.7157	4.5401	2.6958	2.5736
C8	2.5505	2.8205	3.5048	2.8205	1.5330	2.1571	2.1444		1.0999	1.1018	2.4494	3.3758	2.6089	1.5322	2.4265
H9	2.8320	3.2135	3.8295	2.6586	2.1787	2.4997	3.0651	1.0999		1.7636	2.5491	3.5570	2.3173	2.1785	3.2771
H10	2.7513	2.5703	3.7681	3.0952	2.1660	3.0681	2.5278	1.1018	1.7636		2.9385	3.8004	2.9922	2.1305	2.9033
N11	4.9638	5.2532	5.8514	5.0945	3.7183	3.8463	4.0375	2.4494	2.5491	2.9385		1.0104	1.0083	1.3733	2.2740
H12	5.8782	6.1546	6.7206	6.0702	4.5504	4.6203	4.7157	3.3758	3.5570	3.8004	1.0104		1.7368	2.0518	2.5054
H13	5.0431	5.2976	6.0128	4.9758	4.0186	4.1823	4.5401	2.6089	2.3173	2.9922	1.0083	1.7368		2.0906	3.1799
C14	3.9138	4.2029	4.7229	4.2774	2.5491	2.8210	2.6958	1.5322	2.1785	2.1305	1.3733	2.0518	2.0906		1.2233
O15	4.3606	4.6382	4.9762	4.9502	2.8921	3.1006	2.5736	2.4265	3.2771	2.9033	2.2740	2.5054	3.1799	1.2233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.991	C1	C5	H7	110.693
C1	C5	C8	112.788	H2	C1	H3	107.637
H2	C1	H4	107.528	H2	C1	C5	111.094
H3	C1	H4	107.611	H3	C1	C5	111.280
H4	C1	C5	111.498	C5	C8	H9	110.467
C5	C8	H10	109.459	C5	C8	C14	112.859
H6	C5	H7	106.038	H6	C5	C8	108.903
H7	C5	C8	108.180	C8	C14	N11	115.143
C8	C14	O15	123.071	H9	C8	H10	106.337
H9	C8	C14	110.469	H10	C8	C14	106.977
N11	C14	O15	121.785	H12	N11	H13	118.429
H12	N11	C14	117.856	H13	N11	C14	121.832

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B97D3/6-311G**

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	-0.299
2	H	0.104
3	H	0.112
4	H	0.100
5	C	-0.228
6	H	0.113
7	H	0.134
8	C	-0.259
9	H	0.107
10	H	0.135
11	N	-0.441
12	H	0.225
13	H	0.220
14	C	0.334
15	O	-0.356

	x	y	z	Total
	0.348	-3.453	0.001	3.470
CHELPG
AIM
ESP

	x	y	z
x	10.395	-0.412	-0.217
y	-0.412	8.664	0.047
z	-0.217	0.047	6.532

<r²>	218.867
(<r²>)^1/2	14.794

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)