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	hartrees
Energy at 0K	-211.331344
Energy at 298.15K	-211.338677
HF Energy	-211.331344
Nuclear repulsion energy	159.518519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3158	19.04
2	A'	3156	3156	28.19
3	A'	3085	3085	4.35
4	A'	3074	3074	10.83
5	A'	2418	2418	9.10
6	A'	1535	1535	15.74
7	A'	1522	1522	9.40
8	A'	1439	1439	5.71
9	A'	1367	1367	5.22
10	A'	1205	1205	3.22
11	A'	1142	1142	6.12
12	A'	949	949	0.71
13	A'	788	788	0.87
14	A'	565	565	1.21
15	A'	359	359	0.21
16	A'	301	301	0.78
17	A'	224	224	2.16
18	A"	3157	3157	8.98
19	A"	3151	3151	0.68
20	A"	3072	3072	14.57
21	A"	1512	1512	0.13
22	A"	1509	1509	5.22
23	A"	1417	1417	6.64
24	A"	1333	1333	0.11
25	A"	1151	1151	1.90
26	A"	989	989	0.37
27	A"	948	948	2.50
28	A"	591	591	0.01
29	A"	230	230	0.00
30	A"	196	196	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.150	-2.197	0.000
C2	-0.109	-1.078	0.000
C3	-0.409	0.360	0.000
C4	0.150	1.012	1.270
C5	0.150	1.012	-1.270
H6	-1.499	0.454	0.000
H7	-0.102	2.074	1.278
H8	-0.260	0.552	2.169
H9	1.237	0.917	1.300
H10	-0.102	2.074	-1.278
H11	-0.260	0.552	-2.169
H12	1.237	0.917	-1.300

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1487	2.6174	3.4515	3.4515	3.1224	4.4655	3.5252	3.5455	4.4655	3.5252	3.5455
C2	1.1487		1.4688	2.4595	2.4595	2.0688	3.4014	2.7170	2.7356	3.4014	2.7170	2.7356
C3	2.6174	1.4688		1.5330	1.5330	1.0944	2.1600	2.1823	2.1702	2.1600	2.1823	2.1702
C4	3.4515	2.4595	1.5330		2.5393	2.1548	1.0915	1.0902	1.0916	2.7714	3.4932	2.7920
C5	3.4515	2.4595	1.5330	2.5393		2.1548	2.7714	3.4932	2.7920	1.0915	1.0902	1.0916
H6	3.1224	2.0688	1.0944	2.1548	2.1548		2.4916	2.4997	3.0645	2.4916	2.4997	3.0645
H7	4.4655	3.4014	2.1600	1.0915	2.7714	2.4916		1.7711	1.7702	2.5556	3.7712	3.1273
H8	3.5252	2.7170	2.1823	1.0902	3.4932	2.4997	1.7711		1.7686	3.7712	4.3374	3.7958
H9	3.5455	2.7356	2.1702	1.0916	2.7920	3.0645	1.7702	1.7686		3.1273	3.7958	2.6007
H10	4.4655	3.4014	2.1600	2.7714	1.0915	2.4916	2.5556	3.7712	3.1273		1.7711	1.7702
H11	3.5252	2.7170	2.1823	3.4932	1.0902	2.4997	3.7712	4.3374	3.7958	1.7711		1.7686
H12	3.5455	2.7356	2.1702	2.7920	1.0916	3.0645	3.1273	3.7958	2.6007	1.7702	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.737	C2	C3	C4	110.017
C2	C3	C5	110.017	C2	C3	H6	106.721
C3	C4	H7	109.631	C3	C4	H8	111.477
C3	C4	H9	110.434	C3	C5	H10	109.631
C3	C5	H11	111.477	C3	C5	H12	110.434
C4	C3	C5	111.834	C4	C3	H6	109.054
C5	C3	H6	109.054	H7	C4	H8	108.547
H7	C4	H9	108.361	H8	C4	H9	108.312
H10	C5	H11	108.547	H10	C5	H12	108.361
H11	C5	H12	108.312

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

using model chemistry: M06-2X/6-311G*

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	-0.272
2	C	0.168
3	C	-0.349
4	C	-0.648
5	C	-0.648
6	H	0.278
7	H	0.240
8	H	0.252
9	H	0.244
10	H	0.240
11	H	0.252
12	H	0.244

	x	y	z	Total
	-0.708	3.928	0.000	3.991
CHELPG
AIM
ESP

	x	y	z
x	5.709	-0.301	0.000
y	-0.301	8.331	0.000
z	0.000	0.000	6.492

<r²>	128.227
(<r²>)^1/2	11.324

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

using model chemistry: M06-2X/6-311G*

States and conformations

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