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	hartrees
Energy at 0K	-249.126175
Energy at 298.15K	-249.136000
HF Energy	-249.126175
Nuclear repulsion energy	221.182640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	2952	29.19
2	A	3244	2941	34.31
3	A	3235	2933	61.63
4	A	3224	2922	45.36
5	A	3204	2904	3.58
6	A	3184	2886	8.07
7	A	3179	2881	13.86
8	A	3172	2875	13.07
9	A	3163	2867	26.93
10	A	2579	2337	20.41
11	A	1628	1476	2.15
12	A	1626	1473	8.24
13	A	1617	1465	5.43
14	A	1613	1462	8.09
15	A	1607	1457	0.33
16	A	1545	1400	3.74
17	A	1544	1399	1.14
18	A	1511	1369	1.13
19	A	1469	1332	1.96
20	A	1436	1302	4.52
21	A	1395	1264	1.35
22	A	1289	1168	2.44
23	A	1228	1113	0.19
24	A	1210	1096	6.73
25	A	1108	1004	1.79
26	A	1067	967	0.19
27	A	1042	944	2.85
28	A	949	860	0.57
29	A	868	787	1.07
30	A	817	741	2.66
31	A	627	568	0.31
32	A	584	530	1.75
33	A	423	383	0.34
34	A	353	320	1.67
35	A	298	270	0.31
36	A	231	209	0.10
37	A	225	204	3.08
38	A	182	165	7.45
39	A	94	85	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	-0.316	0.110
N2	-2.549	-0.720	-0.084
C3	-0.077	1.654	-0.147
H4	-0.189	1.694	-1.223
H5	-0.854	2.262	0.295
H6	0.877	2.087	0.116
C7	2.317	-0.412	0.079
H8	2.463	-0.384	1.154
H9	2.984	-1.164	-0.323
H10	2.626	0.543	-0.326
C11	0.872	-0.749	-0.272
H12	0.740	-0.749	-1.348
H13	0.653	-1.754	0.065
C14	-0.164	0.206	0.354
H15	-0.031	0.201	1.430

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1219	2.4555	2.7549	2.6695	3.3937	3.8381	4.1184	4.6029	4.2561	2.4604	2.7242	2.6059	1.4733	2.0566
N2	1.1219		3.4275	3.5629	3.4507	4.4327	4.8780	5.1734	5.5552	5.3318	3.4260	3.5238	3.3677	2.5952	3.0790
C3	2.4555	3.4275		1.0828	1.0814	1.0797	3.1698	3.5065	4.1638	2.9278	2.5860	2.8082	3.4920	1.5341	2.1450
H4	2.7549	3.5629	1.0828		1.7522	1.7559	3.5226	4.1232	4.3639	3.1709	2.8279	2.6171	3.7763	2.1682	3.0489
H5	2.6695	3.4507	1.0814	1.7522		1.7487	4.1534	4.3294	5.1815	3.9310	3.5165	3.7831	4.2962	2.1692	2.4932
H6	3.3937	4.4327	1.0797	1.7559	1.7487		2.8839	3.1139	3.8985	2.3748	2.8616	3.1947	3.8480	2.1621	2.4710
C7	3.8381	4.8780	3.1698	3.5226	4.1534	2.8839		1.0847	1.0826	1.0816	1.5246	2.1536	2.1384	2.5717	2.7770
H8	4.1184	5.1734	3.5065	4.1232	4.3294	3.1139	1.0847		1.7490	1.7529	2.1674	3.0599	2.5185	2.8093	2.5765
H9	4.6029	5.5552	4.1638	4.3639	5.1815	3.8985	1.0826	1.7490		1.7435	2.1526	2.5013	2.4355	3.4992	3.7446
H10	4.2561	5.3318	2.9278	3.1709	3.9310	2.3748	1.0816	1.7529	1.7435		2.1784	2.5041	3.0532	2.8913	3.2027
C11	2.4604	3.4260	2.5860	2.8279	3.5165	2.8616	1.5246	2.1674	2.1526	2.1784		1.0845	1.0832	1.5420	2.1481
H12	2.7242	3.5238	2.8082	2.6171	3.7831	3.1947	2.1536	3.0599	2.5013	2.5041	1.0845		1.7365	2.1516	3.0362
H13	2.6059	3.3677	3.4920	3.7763	4.2962	3.8480	2.1384	2.5185	2.4355	3.0532	1.0832	1.7365		2.1439	2.4810
C14	1.4733	2.5952	1.5341	2.1682	2.1692	2.1621	2.5717	2.8093	3.4992	2.8913	1.5420	2.1516	2.1439		1.0847
H15	2.0566	3.0790	2.1450	3.0489	2.4932	2.4710	2.7770	2.5765	3.7446	3.2027	2.1481	3.0362	2.4810	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.450	C1	C14	C11	109.348
C1	C14	H15	106.029	N2	C1	C14	179.506
C3	C14	C11	114.428	C3	C14	H15	108.772
H4	C3	H5	108.115	H4	C3	H6	108.581
H4	C3	C14	110.717	H5	C3	H6	108.033
H5	C3	C14	110.882	H6	C3	C14	110.421
C7	C11	H12	110.118	C7	C11	H13	108.996
C7	C11	C14	113.988	H8	C7	H9	107.607
H8	C7	H10	108.032	H8	C7	C11	111.210
H9	C7	H10	107.343	H9	C7	C11	110.152
H10	C7	C11	112.302	C11	C14	H15	108.473
H12	C11	H13	106.461	H12	C11	C14	108.758
H13	C11	C14	108.234

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

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	-0.210
2	N	-0.127
3	C	-0.214
4	H	0.071
5	H	0.086
6	H	0.070
7	C	-0.206
8	H	0.055
9	H	0.073
10	H	0.057
11	C	-0.052
12	H	0.053
13	H	0.068
14	C	0.221
15	H	0.055

	x	y	z	Total
	4.166	1.454	0.543	4.446
CHELPG
AIM
ESP

	x	y	z
x	10.579	0.437	0.213
y	0.437	8.416	0.089
z	0.213	0.089	7.415

<r²>	198.191
(<r²>)^1/2	14.078

All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)