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	hartrees
Energy at 0K	-210.078784
Energy at 298.15K	-210.086341
HF Energy	-210.078784
Nuclear repulsion energy	160.121594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2945	39.31
2	A'	3245	2941	54.14
3	A'	3193	2894	2.39
4	A'	3177	2879	19.22
5	A'	2580	2338	18.21
6	A'	1627	1475	8.92
7	A'	1618	1466	7.06
8	A'	1552	1407	2.54
9	A'	1473	1335	9.75
10	A'	1293	1172	3.13
11	A'	1223	1108	5.51
12	A'	982	890	0.28
13	A'	809	733	2.79
14	A'	600	544	1.71
15	A'	377	342	0.51
16	A'	310	281	1.90
17	A'	241	219	2.70
18	A"	3246	2942	21.04
19	A"	3237	2934	0.03
20	A"	3172	2875	21.52
21	A"	1607	1457	3.06
22	A"	1606	1455	0.40
23	A"	1531	1388	2.01
24	A"	1449	1313	0.23
25	A"	1218	1104	2.08
26	A"	1043	945	0.21
27	A"	1014	919	1.25
28	A"	632	573	0.13
29	A"	238	216	0.02
30	A"	210	191	6.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.383	-2.155	0.000
C2	0.031	-1.089	0.000
C3	-0.434	0.310	0.000
C4	0.031	1.022	1.274
C5	0.031	1.022	-1.274
H6	-1.517	0.266	0.000
H7	-0.356	2.033	1.286
H8	-0.318	0.511	2.161
H9	1.112	1.070	1.315
H10	-0.356	2.033	-1.286
H11	-0.318	0.511	-2.161
H12	1.112	1.070	-1.315

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1226	2.5968	3.4412	3.4412	3.0772	4.4425	3.5030	3.5581	4.4425	3.5030	3.5581
C2	1.1226		1.4742	2.4658	2.4658	2.0572	3.3981	2.7115	2.7488	3.3981	2.7115	2.7488
C3	2.5968	1.4742		1.5321	1.5321	1.0837	2.1511	2.1731	2.1670	2.1511	2.1731	2.1670
C4	3.4412	2.4658	1.5321		2.5482	2.1431	1.0822	1.0813	1.0823	2.7791	3.4901	2.8055
C5	3.4412	2.4658	1.5321	2.5482		2.1431	2.7791	3.4901	2.8055	1.0822	1.0813	1.0823
H6	3.0772	2.0572	1.0837	2.1431	2.1431		2.4745	2.4829	3.0472	2.4745	2.4829	3.0472
H7	4.4425	3.3981	2.1511	1.0822	2.7791	2.4745		1.7553	1.7556	2.5713	3.7673	3.1372
H8	3.5030	2.7115	2.1731	1.0813	3.4901	2.4829	1.7553		1.7532	3.7673	4.3213	3.7993
H9	3.5581	2.7488	2.1670	1.0823	2.8055	3.0472	1.7556	1.7532		3.1372	3.7993	2.6291
H10	4.4425	3.3981	2.1511	2.7791	1.0822	2.4745	2.5713	3.7673	3.1372		1.7553	1.7556
H11	3.5030	2.7115	2.1731	3.4901	1.0813	2.4829	3.7673	4.3213	3.7993	1.7553		1.7532
H12	3.5581	2.7488	2.1670	2.8055	1.0823	3.0472	3.1372	3.7993	2.6291	1.7556	1.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.842	C2	C3	C4	110.194
C2	C3	C5	110.194	C2	C3	H6	106.065
C3	C4	H7	109.528	C3	C4	H8	111.342
C3	C4	H9	110.787	C3	C5	H10	109.528
C3	C5	H11	111.342	C3	C5	H12	110.787
C4	C3	C5	112.525	C4	C3	H6	108.818
C5	C3	H6	108.818	H7	C4	H8	108.449
H7	C4	H9	108.401	H8	C4	H9	108.252
H10	C5	H11	108.449	H10	C5	H12	108.401
H11	C5	H12	108.252

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 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	N	-0.130
2	C	-0.206
3	C	0.233
4	C	-0.194
5	C	-0.194
6	H	0.050
7	H	0.068
8	H	0.082
9	H	0.070
10	H	0.068
11	H	0.082
12	H	0.070

	x	y	z	Total
	-1.238	4.165	0.000	4.345
CHELPG
AIM
ESP

	x	y	z
x	6.149	-0.512	0.000
y	-0.512	8.464	0.000
z	0.000	0.000	6.834

<r²>	128.104
(<r²>)^1/2	11.318

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)