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	hartrees
Energy at 0K	-211.003502
Energy at 298.15K	-211.010768
HF Energy	-210.836687
Nuclear repulsion energy	157.651421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	26.89
2	A'	3158	3158	44.07
3	A'	3073	3073	17.46
4	A'	3059	3059	6.75
5	A'	2223	2223	1.38
6	A'	1570	1570	12.23
7	A'	1563	1563	9.32
8	A'	1486	1486	3.48
9	A'	1396	1396	5.01
10	A'	1235	1235	3.88
11	A'	1173	1173	7.78
12	A'	942	942	0.41
13	A'	773	773	0.73
14	A'	552	552	1.44
15	A'	363	363	0.21
16	A'	283	283	0.56
17	A'	215	215	1.59
18	A"	3161	3161	16.85
19	A"	3153	3153	0.49
20	A"	3071	3071	19.10
21	A"	1553	1553	2.38
22	A"	1552	1552	2.60
23	A"	1468	1468	5.33
24	A"	1369	1369	0.44
25	A"	1154	1154	3.53
26	A"	1003	1003	0.07
27	A"	977	977	2.43
28	A"	561	561	0.67
29	A"	230	230	0.02
30	A"	183	183	3.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.210	0.000
C2	0.026	-1.092	0.000
C3	-0.441	0.310	0.000
C4	0.026	1.042	1.281
C5	0.026	1.042	-1.281
H6	-1.540	0.282	0.000
H7	-0.370	2.063	1.284
H8	-0.326	0.530	2.181
H9	1.118	1.094	1.317
H10	-0.370	2.063	-1.284
H11	-0.326	0.530	-2.181
H12	1.118	1.094	-1.317

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1826	2.6593	3.5160	3.5160	3.1645	4.5288	3.5787	3.6257	4.5288	3.5787	3.6257
C2	1.1826		1.4767	2.4886	2.4886	2.0824	3.4284	2.7406	2.7757	3.4284	2.7406	2.7757
C3	2.6593	1.4767		1.5476	1.5476	1.0989	2.1741	2.1952	2.1867	2.1741	2.1952	2.1867
C4	3.5160	2.4886	1.5476		2.5618	2.1605	1.0946	1.0937	1.0946	2.7884	3.5172	2.8190
C5	3.5160	2.4886	1.5476	2.5618		2.1605	2.7884	3.5172	2.8190	1.0946	1.0937	1.0946
H6	3.1645	2.0824	1.0989	2.1605	2.1605		2.4873	2.5080	3.0754	2.4873	2.5080	3.0754
H7	4.5288	3.4284	2.1741	1.0946	2.7884	2.4873		1.7764	1.7762	2.5674	3.7888	3.1494
H8	3.5787	2.7406	2.1952	1.0937	3.5172	2.5080	1.7764		1.7751	3.7888	4.3621	3.8265
H9	3.6257	2.7757	2.1867	1.0946	2.8190	3.0754	1.7762	1.7751		3.1494	3.8265	2.6344
H10	4.5288	3.4284	2.1741	2.7884	1.0946	2.4873	2.5674	3.7888	3.1494		1.7764	1.7762
H11	3.5787	2.7406	2.1952	3.5172	1.0937	2.5080	3.7888	4.3621	3.8265	1.7764		1.7751
H12	3.6257	2.7757	2.1867	2.8190	1.0946	3.0754	3.1494	3.8265	2.6344	1.7762	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.380	C2	C3	C4	110.720
C2	C3	C5	110.720	C2	C3	H6	106.988
C3	C4	H7	109.542	C3	C4	H8	111.264
C3	C4	H9	110.536	C3	C5	H10	109.542
C3	C5	H11	111.264	C3	C5	H12	110.536
C4	C3	C5	111.722	C4	C3	H6	108.255
C5	C3	H6	108.255	H7	C4	H8	108.544
H7	C4	H9	108.460	H8	C4	H9	108.425
H10	C5	H11	108.544	H10	C5	H12	108.460
H11	C5	H12	108.425

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

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	N	-0.270
2	C	0.124
3	C	-0.180
4	C	-0.396
5	C	-0.396
6	H	0.187
7	H	0.149
8	H	0.159
9	H	0.157
10	H	0.149
11	H	0.159
12	H	0.157

	x	y	z	Total
	-1.129	3.803	0.000	3.967
CHELPG
AIM
ESP

	x	y	z
x	5.425	-0.678	0.000
y	-0.678	7.913	0.000
z	0.000	0.000	5.861

<r²>	131.192
(<r²>)^1/2	11.454

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

using model chemistry: B2PLYP/6-31G

States and conformations

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