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	hartrees
Energy at 0K	-211.392813
Energy at 298.15K	-211.400055
HF Energy	-211.392813
Nuclear repulsion energy	158.549949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3016	22.20
2	A'	3134	3011	37.06
3	A'	3057	2937	16.58
4	A'	3042	2922	5.46
5	A'	2362	2270	7.72
6	A'	1524	1465	8.17
7	A'	1515	1456	6.72
8	A'	1437	1381	1.71
9	A'	1355	1302	7.14
10	A'	1198	1151	3.05
11	A'	1131	1087	4.96
12	A'	930	893	0.67
13	A'	772	742	0.67
14	A'	553	531	1.33
15	A'	353	339	0.20
16	A'	286	275	0.97
17	A'	222	213	2.18
18	A"	3138	3015	14.17
19	A"	3129	3007	0.36
20	A"	3054	2934	16.16
21	A"	1504	1445	2.39
22	A"	1502	1443	1.01
23	A"	1415	1360	2.13
24	A"	1329	1277	0.82
25	A"	1130	1085	2.34
26	A"	974	936	0.11
27	A"	944	907	2.07
28	A"	571	549	0.02
29	A"	229	220	0.01
30	A"	188	180	4.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.186	0.000
C2	0.027	-1.087	0.000
C3	-0.437	0.310	0.000
C4	0.027	1.032	1.280
C5	0.027	1.032	-1.280
H6	-1.535	0.271	0.000
H7	-0.366	2.053	1.289
H8	-0.325	0.518	2.177
H9	1.119	1.084	1.321
H10	-0.366	2.053	-1.289
H11	-0.325	0.518	-2.177
H12	1.119	1.084	-1.321

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1611	2.6338	3.4839	3.4839	3.1292	4.4973	3.5467	3.5991	4.4973	3.5467	3.5991
C2	1.1611		1.4727	2.4760	2.4760	2.0703	3.4176	2.7275	2.7662	3.4176	2.7275	2.7662
C3	2.6338	1.4727		1.5410	1.5410	1.0981	2.1691	2.1896	2.1830	2.1691	2.1896	2.1830
C4	3.4839	2.4760	1.5410		2.5592	2.1577	1.0941	1.0929	1.0939	2.7920	3.5124	2.8208
C5	3.4839	2.4760	1.5410	2.5592		2.1577	2.7920	3.5124	2.8208	1.0941	1.0929	1.0939
H6	3.1292	2.0703	1.0981	2.1577	2.1577		2.4904	2.5024	3.0736	2.4904	2.5024	3.0736
H7	4.4973	3.4176	2.1691	1.0941	2.7920	2.4904		1.7744	1.7738	2.5781	3.7912	3.1554
H8	3.5467	2.7275	2.1896	1.0929	3.5124	2.5024	1.7744		1.7722	3.7912	4.3539	3.8264
H9	3.5991	2.7662	2.1830	1.0939	2.8208	3.0736	1.7738	1.7722		3.1554	3.8264	2.6415
H10	4.4973	3.4176	2.1691	2.7920	1.0941	2.4904	2.5781	3.7912	3.1554		1.7744	1.7738
H11	3.5467	2.7275	2.1896	3.5124	1.0929	2.5024	3.7912	4.3539	3.8264	1.7744		1.7722
H12	3.5991	2.7662	2.1830	2.8208	1.0939	3.0736	3.1554	3.8264	2.6415	1.7738	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.545	C2	C3	C4	110.467
C2	C3	C5	110.467	C2	C3	H6	106.362
C3	C4	H7	109.641	C3	C4	H8	111.335
C3	C4	H9	110.744	C3	C5	H10	109.641
C3	C5	H11	111.335	C3	C5	H12	110.744
C4	C3	C5	112.279	C4	C3	H6	108.525
C5	C3	H6	108.525	H7	C4	H8	108.449
H7	C4	H9	108.325	H8	C4	H9	108.263
H10	C5	H11	108.449	H10	C5	H12	108.325
H11	C5	H12	108.263

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

using model chemistry: B3LYPultrafine/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	-0.473
2	C	0.339
3	C	-0.136
4	C	-0.308
5	C	-0.308
6	H	0.146
7	H	0.116
8	H	0.127
9	H	0.127
10	H	0.116
11	H	0.127
12	H	0.127

	x	y	z	Total
	-1.108	3.793	0.000	3.951
CHELPG
AIM
ESP

	x	y	z
x	5.582	-0.647	0.000
y	-0.647	8.154	0.000
z	0.000	0.000	6.161

<r²>	129.455
(<r²>)^1/2	11.378

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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