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	hartrees
Energy at 0K	-287.778641
Energy at 298.15K
HF Energy	-287.778641
Nuclear repulsion energy	238.073540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3616	21.56
2	A	3527	3478	16.97
3	A	3048	3006	56.50
4	A	3044	3002	45.78
5	A	3022	2979	6.58
6	A	3000	2958	21.82
7	A	2984	2942	35.06
8	A	2970	2929	32.21
9	A	2963	2921	13.91
10	A	1722	1698	272.40
11	A	1583	1561	89.67
12	A	1481	1461	5.84
13	A	1474	1453	6.35
14	A	1466	1446	1.62
15	A	1435	1414	6.52
16	A	1388	1369	0.93
17	A	1368	1349	55.32
18	A	1332	1314	26.28
19	A	1294	1276	34.90
20	A	1244	1227	50.29
21	A	1227	1210	16.13
22	A	1111	1095	1.19
23	A	1094	1078	2.18
24	A	1043	1028	2.09
25	A	1026	1012	4.08
26	A	907	894	2.47
27	A	869	857	0.88
28	A	827	815	3.59
29	A	736	726	3.90
30	A	664	655	3.07
31	A	601	593	11.98
32	A	513	506	5.23
33	A	417	411	2.10
34	A	336	331	1.75
35	A	241	238	0.22
36	A	184	181	6.83
37	A	162	160	164.98
38	A	86	85	1.69
39	A	31i	31i	5.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.734	-0.187	0.030
H2	-2.893	-0.212	1.114
H3	-3.519	0.439	-0.408
H4	-2.873	-1.207	-0.348
C5	-1.344	0.352	-0.310
H6	-1.218	0.402	-1.398
H7	-1.228	1.375	0.059
C8	-0.223	-0.504	0.284
H9	-0.265	-1.525	-0.117
H10	-0.364	-0.589	1.371
N11	2.162	-0.794	-0.180
H12	3.109	-0.453	-0.237
H13	2.005	-1.787	-0.149
C14	1.160	0.108	0.067
O15	1.370	1.312	0.118

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0963	1.0948	1.0966	1.5288	2.1649	2.1704	2.5445	2.8128	2.7533	4.9381	5.8555	5.0055	3.9061	4.3703
H2	1.0963		1.7697	1.7689	2.1781	3.0817	2.5309	2.8119	3.1858	2.5704	5.2505	6.1571	5.2981	4.1989	4.6357
H3	1.0948	1.7697		1.7691	2.1782	2.5054	2.5185	3.4975	3.8120	3.7650	5.8172	6.6895	5.9611	4.7148	4.9937
H4	1.0966	1.7689	1.7691		2.1836	2.5363	3.0887	2.8142	2.6382	3.1040	5.0548	6.0307	4.9168	4.2629	4.9565
C5	1.5288	2.1781	2.1782	2.1836		1.0970	1.0939	1.5308	2.1736	2.1613	3.6909	4.5260	3.9773	2.5448	2.9108
H6	2.1649	3.0817	2.5054	2.5363	1.0970		1.7522	2.1543	2.5026	3.0625	3.7860	4.5605	4.0912	2.8086	3.1338
H7	2.1704	2.5309	2.5185	3.0887	1.0939	1.7522		2.1427	3.0605	2.5148	4.0309	4.7151	4.5267	2.7032	2.5990
C8	2.5445	2.8119	3.4975	2.8142	1.5308	2.1543	2.1427		1.0974	1.0992	2.4464	3.3724	2.6069	1.5279	2.4210
H9	2.8128	3.1858	3.8120	2.6382	2.1736	2.5026	3.0605	1.0974		1.7602	2.5348	3.5418	2.2849	2.1750	3.2822
H10	2.7533	2.5704	3.7650	3.1040	2.1613	3.0625	2.5148	1.0992	1.7602		2.9707	3.8291	3.0586	2.1233	2.8617
N11	4.9381	5.2505	5.8172	5.0548	3.6909	3.7860	4.0309	2.4464	2.5348	2.9707		1.0084	1.0060	1.3701	2.2693
H12	5.8555	6.1571	6.6895	6.0307	4.5260	4.5605	4.7151	3.3724	3.5418	3.8291	1.0084		1.7342	2.0502	2.5026
H13	5.0055	5.2981	5.9611	4.9168	3.9773	4.0912	4.5267	2.6069	2.2849	3.0586	1.0060	1.7342		2.0861	3.1745
C14	3.9061	4.1989	4.7148	4.2629	2.5448	2.8086	2.7032	1.5279	2.1750	2.1233	1.3701	2.0502	2.0861		1.2229
O15	4.3703	4.6357	4.9937	4.9565	2.9108	3.1338	2.5990	2.4210	3.2822	2.8617	2.2693	2.5026	3.1745	1.2229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.960	C1	C5	H7	110.635
C1	C5	C8	112.682	H2	C1	H3	107.672
H2	C1	H4	107.525	H2	C1	C5	111.071
H3	C1	H4	107.630	H3	C1	C5	111.260
H4	C1	C5	111.493	C5	C8	H9	110.444
C5	C8	H10	109.499	C5	C8	C14	113.045
H6	C5	H7	106.071	H6	C5	C8	108.915
H7	C5	C8	108.340	C8	C14	N11	115.195
C8	C14	O15	123.195	H9	C8	H10	106.313
H9	C8	C14	110.305	H10	C8	C14	106.954
N11	C14	O15	121.609	H12	N11	H13	118.418
H12	N11	C14	117.982	H13	N11	C14	121.676

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B97D3/cc-pVTZ

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	-0.267
2	H	0.078
3	H	0.087
4	H	0.074
5	C	-0.106
6	H	0.071
7	H	0.093
8	C	-0.150
9	H	0.061
10	H	0.089
11	N	-0.193
12	H	0.148
13	H	0.147
14	C	0.192
15	O	-0.324

	x	y	z	Total
	0.215	-3.477	-0.093	3.485
CHELPG
AIM
ESP

	x	y	z
x	11.058	-0.384	-0.258
y	-0.384	9.114	0.038
z	-0.258	0.038	7.087

<r²>	218.128
(<r²>)^1/2	14.769

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)