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	hartrees
Energy at 0K	-287.513722
Energy at 298.15K	-287.524047
HF Energy	-287.229796
Nuclear repulsion energy	238.359632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3556	31.67
2	A	3615	3432	35.86
3	A	3156	2996	47.11
4	A	3153	2993	38.34
5	A	3133	2974	6.14
6	A	3101	2944	20.19
7	A	3088	2931	22.65
8	A	3074	2917	26.95
9	A	3061	2906	14.19
10	A	1800	1709	253.22
11	A	1658	1574	101.91
12	A	1559	1479	5.05
13	A	1551	1472	6.47
14	A	1543	1464	2.25
15	A	1518	1441	5.94
16	A	1462	1387	3.12
17	A	1449	1376	56.95
18	A	1393	1322	39.36
19	A	1350	1282	27.25
20	A	1298	1232	54.00
21	A	1283	1218	8.93
22	A	1161	1102	0.91
23	A	1145	1087	2.35
24	A	1092	1037	1.15
25	A	1075	1020	2.77
26	A	947	899	2.29
27	A	904	858	0.81
28	A	864	820	3.12
29	A	764	725	5.96
30	A	682	647	15.26
31	A	600	570	9.15
32	A	526	499	17.01
33	A	432	410	3.43
34	A	347	329	2.06
35	A	252	239	0.17
36	A	199	189	235.95
37	A	188	179	20.66
38	A	92	88	2.03
39	A	32	31	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.708	-0.035	0.013
H2	2.894	-1.112	0.019
H3	3.428	0.434	-0.661
H4	2.882	0.350	1.021
C5	1.267	0.262	-0.432
H6	1.102	1.340	-0.450
H7	1.115	-0.123	-1.444
C8	0.234	-0.398	0.508
H9	0.391	-0.006	1.520
H10	0.394	-1.477	0.528
N11	-1.574	1.180	-0.015
H12	-2.557	1.202	-0.283
H13	-1.459	1.691	0.860
C14	-1.172	-0.157	0.077
O15	-1.925	-1.074	-0.250

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0928	1.0919	1.0927	1.5371	2.1643	2.1611	2.5497	2.7646	2.7752	4.4515	5.4164	4.5900	3.8827	4.7554
H2	1.0928		1.7714	1.7718	2.1767	3.0728	2.5075	2.7976	3.1210	2.5777	5.0219	5.9293	5.2458	4.1773	4.8268
H3	1.0919	1.7714		1.7704	2.1797	2.5050	2.5051	3.5018	3.7650	3.7778	5.0985	6.0456	5.2708	4.6961	5.5764
H4	1.0927	1.7718	1.7704		2.1737	2.5120	3.0695	2.7991	2.5653	3.1257	4.6495	5.6570	4.5465	4.1927	5.1714
C5	1.5371	2.1767	2.1797	2.1737		1.0906	1.0933	1.5450	2.1563	2.1695	3.0150	3.9406	3.3388	2.5266	3.4650
H6	2.1643	3.0728	2.5050	2.5120	1.0906		1.7684	2.1659	2.4893	3.0642	2.7159	3.6651	2.8984	2.7726	3.8763
H7	2.1611	2.5075	2.5051	3.0695	1.0933	1.7684		2.1589	3.0531	2.4980	3.3116	4.0719	3.9019	2.7464	3.4012
C8	2.5497	2.7976	3.5018	2.7991	1.5450	2.1659	2.1589		1.0966	1.0905	2.4559	3.3122	2.7121	1.4897	2.3851
H9	2.7646	3.1210	3.7650	2.5653	2.1563	2.4893	3.0531	1.0966		1.7738	2.7612	3.6600	2.5960	2.1321	3.1035
H10	2.7752	2.5777	3.7778	3.1257	2.1695	3.0642	2.4980	1.0905	1.7738		3.3501	4.0663	3.6849	2.0967	2.4783
N11	4.4515	5.0219	5.0985	4.6495	3.0150	2.7159	3.3116	2.4559	2.7612	3.3501		1.0185	1.0204	1.3987	2.2924
H12	5.4164	5.9293	6.0456	5.6570	3.9406	3.6651	4.0719	3.3122	3.6600	4.0663	1.0185		1.6583	1.9729	2.3616
H13	4.5900	5.2458	5.2708	4.5465	3.3388	2.8984	3.9019	2.7121	2.5960	3.6849	1.0204	1.6583		2.0273	3.0151
C14	3.8827	4.1773	4.6961	4.1927	2.5266	2.7726	2.7464	1.4897	2.1321	2.0967	1.3987	1.9729	2.0273		1.2306
O15	4.7554	4.8268	5.5764	5.1714	3.4650	3.8763	3.4012	2.3851	3.1035	2.4783	2.2924	2.3616	3.0151	1.2306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.733	C1	C5	H7	109.327
C1	C5	C8	111.638	H2	C1	H3	108.355
H2	C1	H4	108.324	H2	C1	C5	110.582
H3	C1	H4	108.270	H3	C1	C5	110.878
H4	C1	C5	110.348	C5	C8	H9	108.228
C5	C8	H10	109.602	C5	C8	C14	112.717
H6	C5	H7	108.140	H6	C5	C8	109.314
H7	C5	C8	108.614	C8	C14	N11	116.448
C8	C14	O15	122.223	H9	C8	H10	108.391
H9	C8	C14	110.120	H10	C8	C14	107.702
N11	C14	O15	121.222	H12	N11	H13	108.841
H12	N11	C14	108.386	H13	N11	C14	112.933

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B2PLYP/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	-0.465
2	H	0.150
3	H	0.158
4	H	0.145
5	C	-0.273
6	H	0.152
7	H	0.184
8	C	-0.381
9	H	0.145
10	H	0.183
11	N	-0.822
12	H	0.363
13	H	0.355
14	C	0.661
15	O	-0.554

	x	y	z
x	8.884	-0.355	-0.203
y	-0.355	7.857	0.120
z	-0.203	0.120	5.688

<r²>	217.570
(<r²>)^1/2	14.750

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)