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	hartrees
Energy at 0K	-287.600682
Energy at 298.15K	-287.610804
HF Energy	-287.600682
Nuclear repulsion energy	237.843320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3599	26.51
2	A	3505	3463	21.30
3	A	3039	3002	32.15
4	A	3035	2998	45.46
5	A	3012	2976	0.81
6	A	2987	2951	15.85
7	A	2971	2935	31.28
8	A	2961	2925	23.42
9	A	2948	2913	12.14
10	A	1712	1691	276.23
11	A	1557	1538	103.51
12	A	1457	1439	7.90
13	A	1449	1431	7.91
14	A	1442	1425	2.08
15	A	1409	1392	8.28
16	A	1365	1348	1.56
17	A	1353	1337	77.54
18	A	1316	1300	21.44
19	A	1274	1258	31.21
20	A	1225	1211	29.61
21	A	1206	1191	8.61
22	A	1099	1086	1.07
23	A	1079	1066	2.18
24	A	1042	1029	0.77
25	A	1023	1010	3.46
26	A	906	895	2.49
27	A	856	845	0.97
28	A	825	815	3.73
29	A	727	718	4.41
30	A	664	656	2.83
31	A	594	586	9.63
32	A	513	507	6.66
33	A	411	406	2.28
34	A	331	327	1.56
35	A	241	238	0.17
36	A	181	179	10.28
37	A	169	167	160.96
38	A	92	91	2.10
39	A	37	36	4.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.740	-0.195	0.032
H2	-2.893	-0.304	1.116
H3	-3.533	0.462	-0.351
H4	-2.883	-1.187	-0.423
C5	-1.353	0.370	-0.276
H6	-1.235	0.508	-1.362
H7	-1.233	1.367	0.170
C8	-0.221	-0.524	0.239
H9	-0.258	-1.513	-0.246
H10	-0.356	-0.702	1.320
N11	2.181	-0.782	-0.169
H12	3.130	-0.424	-0.175
H13	2.043	-1.782	-0.104
C14	1.161	0.104	0.060
O15	1.358	1.314	0.113

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1001	1.0986	1.1003	1.5298	2.1685	2.1757	2.5489	2.8241	2.7569	4.9603	5.8786	5.0411	3.9125	4.3685
H2	1.1001		1.7742	1.7746	2.1828	3.0898	2.5386	2.8208	3.2030	2.5763	5.2562	6.1612	5.2947	4.2087	4.6581
H3	1.0986	1.7742		1.7739	2.1832	2.5106	2.5258	3.5052	3.8258	3.7734	5.8505	6.7238	6.0151	4.7249	4.9863
H4	1.1003	1.7746	1.7739		2.1884	2.5432	3.0982	2.8221	2.6514	3.1081	5.0868	6.0666	4.9720	4.2723	4.9531
C5	1.5298	2.1828	2.1832	2.1884		1.1009	1.0985	1.5312	2.1787	2.1655	3.7184	4.5538	4.0237	2.5496	2.8968
H6	2.1685	3.0898	2.5106	2.5432	1.1009		1.7564	2.1573	2.5069	3.0704	3.8413	4.6187	4.1915	2.8151	3.0906
H7	2.1757	2.5386	2.5258	3.0982	1.0985	1.7564		2.1457	3.0690	2.5245	4.0481	4.7288	4.5518	2.7083	2.5922
C8	2.5489	2.8208	3.5052	2.8221	1.5312	2.1573	2.1457		1.1020	1.1038	2.4503	3.3783	2.6124	1.5283	2.4267
H9	2.8241	3.2030	3.8258	2.6514	2.1787	2.5069	3.0690	1.1020		1.7655	2.5476	3.5596	2.3207	2.1729	3.2763
H10	2.7569	2.5763	3.7734	3.1081	2.1655	3.0704	2.5245	1.1038	1.7655		2.9428	3.8032	2.9908	2.1298	2.9086
N11	4.9603	5.2562	5.8505	5.0868	3.7184	3.8413	4.0481	2.4503	2.5476	2.9428		1.0142	1.0117	1.3708	2.2691
H12	5.8786	6.1612	6.7238	6.0666	4.5538	4.6187	4.7288	3.3783	3.5596	3.8032	1.0142		1.7410	2.0527	2.4985
H13	5.0411	5.2947	6.0151	4.9720	4.0237	4.1915	4.5518	2.6124	2.3207	2.9908	1.0117	1.7410		2.0885	3.1779
C14	3.9125	4.2087	4.7249	4.2723	2.5496	2.8151	2.7083	1.5283	2.1729	2.1298	1.3708	2.0527	2.0885		1.2270
O15	4.3685	4.6581	4.9863	4.9531	2.8968	3.0906	2.5922	2.4267	3.2763	2.9086	2.2691	2.4985	3.1779	1.2270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.962	C1	C5	H7	110.672
C1	C5	C8	112.747	H2	C1	H3	107.595
H2	C1	H4	107.506	H2	C1	C5	111.142
H3	C1	H4	107.552	H3	C1	C5	111.269
H4	C1	C5	111.577	C5	C8	H9	110.606
C5	C8	H10	109.463	C5	C8	C14	112.885
H6	C5	H7	105.990	H6	C5	C8	108.988
H7	C5	C8	108.236	C8	C14	N11	115.282
C8	C14	O15	123.089	H9	C8	H10	106.333
H9	C8	C14	110.357	H10	C8	C14	106.918
N11	C14	O15	121.629	H12	N11	H13	118.495
H12	N11	C14	118.004	H13	N11	C14	121.742

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/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	-0.252
2	H	0.075
3	H	0.084
4	H	0.070
5	C	-0.083
6	H	0.059
7	H	0.081
8	C	-0.116
9	H	0.046
10	H	0.083
11	N	-0.248
12	H	0.181
13	H	0.166
14	C	0.171
15	O	-0.316

	x	y	z	Total
	0.182	-3.523	-0.211	3.534
CHELPG
AIM
ESP

	x	y	z
x	11.438	-0.389	-0.273
y	-0.389	9.425	0.045
z	-0.273	0.045	7.409

<r²>	218.456
(<r²>)^1/2	14.780

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)