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	hartrees
Energy at 0K	-157.030341
Energy at 298.15K	-157.038311
HF Energy	-156.844465
Nuclear repulsion energy	116.629080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3120	16.39
2	A	3164	3030	3.48
3	A	3151	3018	32.28
4	A	3142	3009	30.29
5	A	3135	3003	29.47
6	A	3092	2961	10.10
7	A	3056	2926	28.73
8	A	3042	2913	30.58
9	A	1717	1644	7.87
10	A	1497	1433	4.21
11	A	1486	1423	5.35
12	A	1471	1409	3.08
13	A	1447	1386	1.67
14	A	1405	1346	0.71
15	A	1346	1289	3.63
16	A	1313	1257	2.02
17	A	1291	1236	0.13
18	A	1201	1150	0.47
19	A	1097	1051	3.37
20	A	1047	1003	2.08
21	A	1028	985	10.06
22	A	985	944	2.28
23	A	934	894	32.16
24	A	870	833	1.69
25	A	798	765	2.60
26	A	654	626	8.00
27	A	433	415	0.69
28	A	316	303	0.41
29	A	240	230	0.03
30	A	108	104	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.244	-0.300
C2	0.542	0.518	0.315
C3	-0.720	-0.300	0.342
C4	-1.861	0.022	-0.282
H5	-0.673	-1.236	0.912
H6	1.515	-0.515	-1.346
H7	2.643	0.363	-0.279
H8	1.925	-1.176	0.253
H9	0.805	0.812	1.347
H10	0.363	1.452	-0.244
H11	-1.951	0.944	-0.864
H12	-2.742	-0.622	-0.229

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5348	2.5274	3.5957	2.8638	1.1011	1.1010	1.1021	2.1616	2.1755	3.9032	4.4830
C2	1.5348		1.5041	2.5260	2.2165	2.1847	2.1881	2.1879	1.1051	1.1027	2.7902	3.5190
C3	2.5274	1.5041		1.3400	1.0977	2.8090	3.4827	2.7879	2.1380	2.1406	2.1248	2.1261
C4	3.5957	2.5260	1.3400		2.1024	3.5809	4.5170	4.0077	3.2229	2.6446	1.0941	1.0921
H5	2.8638	2.2165	1.0977	2.1024		3.2265	3.8693	2.6816	2.5631	3.1041	3.0885	2.4414
H6	1.1011	2.1847	2.8090	3.5809	3.2265		1.7835	1.7787	3.0855	2.5321	3.7912	4.4028
H7	1.1010	2.1881	3.4827	4.5170	3.8693	1.7835		1.7793	2.4947	2.5267	4.6666	5.4744
H8	1.1021	2.1879	2.7879	4.0077	2.6816	1.7787	1.7793		2.5307	3.0974	4.5569	4.7251
H9	2.1616	1.1051	2.1380	3.2229	2.5631	3.0855	2.4947	2.5307		1.7709	3.5353	4.1379
H10	2.1755	1.1027	2.1406	2.6446	3.1041	2.5321	2.5267	3.0974	1.7709		2.4483	3.7338
H11	3.9032	2.7902	2.1248	1.0941	3.0885	3.7912	4.6666	4.5569	3.5353	2.4483		1.8658
H12	4.4830	3.5190	2.1261	1.0921	2.4414	4.4028	5.4744	4.7251	4.1379	3.7338	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.544	C1	C2	H9	108.850
C1	C2	H10	110.066	C2	C1	H6	110.881
C2	C1	H7	111.163	C2	C1	H8	111.079
C2	C3	C4	125.184	C2	C3	H5	115.963
C3	C2	H9	109.094	C3	C2	H10	109.440
C3	C4	H11	121.270	C3	C4	H12	121.556
C4	C3	H5	118.847	H6	C1	H7	108.174
H6	C1	H8	107.664	H7	C1	H8	107.732
H9	C2	H10	106.667	H11	C4	H12	117.173

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B2PLYP/cc-pVDZ

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	C	-0.047
2	C	-0.011
3	C	-0.102
4	C	-0.002
5	H	-0.004
6	H	0.033
7	H	0.024
8	H	0.026
9	H	0.030
10	H	0.012
11	H	0.017
12	H	0.024

	x	y	z	Total
	0.328	0.028	0.096	0.343
CHELPG
AIM
ESP

	x	y	z
x	8.639	-0.030	0.915
y	-0.030	5.925	-0.627
z	0.915	-0.627	5.456

<r²>	103.489
(<r²>)^1/2	10.173

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)