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	hartrees
Energy at 0K	-211.135737
Energy at 298.15K	-211.143012
HF Energy	-210.909517
Nuclear repulsion energy	158.621948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3016	21.91
2	A'	3172	3010	36.53
3	A'	3092	2935	15.66
4	A'	3081	2925	5.38
5	A'	2298	2181	1.80
6	A'	1559	1480	9.37
7	A'	1550	1472	7.15
8	A'	1469	1394	2.37
9	A'	1385	1315	6.78
10	A'	1223	1161	2.62
11	A'	1153	1095	4.98
12	A'	948	900	0.59
13	A'	782	743	0.73
14	A'	554	525	1.19
15	A'	358	340	0.21
16	A'	291	277	0.81
17	A'	223	211	2.33
18	A"	3176	3015	13.64
19	A"	3167	3006	0.51
20	A"	3090	2933	15.58
21	A"	1539	1461	3.19
22	A"	1537	1459	0.47
23	A"	1447	1374	2.84
24	A"	1361	1292	0.60
25	A"	1155	1096	2.00
26	A"	995	944	0.19
27	A"	961	913	1.97
28	A"	569	540	0.04
29	A"	236	224	0.01
30	A"	187	177	4.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.189	0.000
C2	0.026	-1.084	0.000
C3	-0.441	0.312	0.000
C4	0.026	1.032	1.275
C5	0.026	1.032	-1.275
H6	-1.537	0.276	0.000
H7	-0.365	2.053	1.284
H8	-0.325	0.518	2.172
H9	1.118	1.080	1.311
H10	-0.365	2.053	-1.284
H11	-0.325	0.518	-2.172
H12	1.118	1.080	-1.311

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1682	2.6406	3.4848	3.4848	3.1392	4.4984	3.5470	3.5932	4.4984	3.5470	3.5932
C2	1.1682		1.4724	2.4706	2.4706	2.0724	3.4122	2.7221	2.7559	3.4122	2.7221	2.7559
C3	2.6406	1.4724		1.5370	1.5370	1.0966	2.1645	2.1852	2.1769	2.1645	2.1852	2.1769
C4	3.4848	2.4706	1.5370		2.5500	2.1543	1.0933	1.0922	1.0930	2.7828	3.5032	2.8075
C5	3.4848	2.4706	1.5370	2.5500		2.1543	2.7828	3.5032	2.8075	1.0933	1.0922	1.0930
H6	3.1392	2.0724	1.0966	2.1543	2.1543		2.4859	2.4994	3.0680	2.4859	2.4994	3.0680
H7	4.4984	3.4122	2.1645	1.0933	2.7828	2.4859		1.7739	1.7732	2.5680	3.7821	3.1430
H8	3.5470	2.7221	2.1852	1.0922	3.5032	2.4994	1.7739		1.7716	3.7821	4.3448	3.8122
H9	3.5932	2.7559	2.1769	1.0930	2.8075	3.0680	1.7732	1.7716		3.1430	3.8122	2.6224
H10	4.4984	3.4122	2.1645	2.7828	1.0933	2.4859	2.5680	3.7821	3.1430		1.7739	1.7732
H11	3.5470	2.7221	2.1852	3.5032	1.0922	2.4994	3.7821	4.3448	3.8122	1.7739		1.7716
H12	3.5932	2.7559	2.1769	2.8075	1.0930	3.0680	3.1430	3.8122	2.6224	1.7732	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.501	C2	C3	C4	110.344
C2	C3	C5	110.344	C2	C3	H6	106.634
C3	C4	H7	109.601	C3	C4	H8	111.308
C3	C4	H9	110.596	C3	C5	H10	109.601
C3	C5	H11	111.308	C3	C5	H12	110.596
C4	C3	C5	112.105	C4	C3	H6	108.615
C5	C3	H6	108.615	H7	C4	H8	108.522
H7	C4	H9	108.396	H8	C4	H9	108.342
H10	C5	H11	108.522	H10	C5	H12	108.396
H11	C5	H12	108.342

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	-0.433
2	C	0.311
3	C	-0.184
4	C	-0.456
5	C	-0.456
6	H	0.193
7	H	0.164
8	H	0.176
9	H	0.172
10	H	0.164
11	H	0.176
12	H	0.172

	x	y	z	Total
	-1.115	3.747	0.000	3.910
CHELPG
AIM
ESP

	x	y	z
x	5.476	-0.644	0.000
y	-0.644	7.934	0.000
z	0.000	0.000	5.974

<r²>	129.399
(<r²>)^1/2	11.375

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-)