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	hartrees
Energy at 0K	-157.125268
Energy at 298.15K	-157.133132
HF Energy	-157.125268
Nuclear repulsion energy	116.332283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3147	23.12
2	A	3081	3055	5.40
3	A	3066	3040	53.24
4	A	3063	3037	32.62
5	A	3055	3029	27.97
6	A	3009	2984	11.36
7	A	2976	2951	38.53
8	A	2954	2929	35.44
9	A	1677	1663	10.23
10	A	1454	1442	3.32
11	A	1442	1430	4.76
12	A	1428	1415	2.72
13	A	1405	1393	0.92
14	A	1365	1353	0.31
15	A	1308	1297	3.76
16	A	1281	1270	2.94
17	A	1256	1245	0.09
18	A	1168	1158	0.49
19	A	1064	1055	2.85
20	A	1014	1005	2.21
21	A	999	991	9.22
22	A	962	954	2.32
23	A	896	889	29.39
24	A	847	840	2.16
25	A	783	777	2.89
26	A	638	633	7.65
27	A	427	423	0.73
28	A	311	308	0.41
29	A	232	230	0.02
30	A	99	98	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.251	-0.300
C2	0.544	0.525	0.310
C3	-0.721	-0.289	0.351
C4	-1.864	0.015	-0.285
H5	-0.672	-1.218	0.943
H6	1.512	-0.535	-1.346
H7	2.650	0.354	-0.288
H8	1.925	-1.182	0.264
H9	0.813	0.831	1.343
H10	0.367	1.457	-0.260
H11	-1.954	0.928	-0.891
H12	-2.748	-0.630	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5393	2.5320	3.5988	2.8680	1.1055	1.1053	1.1065	2.1682	2.1828	3.9082	4.4900
C2	1.5393		1.5054	2.5318	2.2177	2.1917	2.1958	2.1961	1.1102	1.1069	2.8002	3.5291
C3	2.5320	1.5054		1.3423	1.1024	2.8158	3.4911	2.7940	2.1431	2.1471	2.1310	2.1334
C4	3.5988	2.5318	1.3423		2.1091	3.5810	4.5263	4.0108	3.2369	2.6567	1.0989	1.0967
H5	2.8680	2.2177	1.1024	2.1091		3.2368	3.8757	2.6841	2.5622	3.1122	3.0997	2.4519
H6	1.1055	2.1917	2.8158	3.5810	3.2368		1.7908	1.7844	3.0961	2.5415	3.7890	4.4069
H7	1.1053	2.1958	3.4911	4.5263	3.8757	1.7908		1.7863	2.5021	2.5354	4.6783	5.4875
H8	1.1065	2.1961	2.7940	4.0108	2.6841	1.7844	1.7863		2.5403	3.1093	4.5637	4.7303
H9	2.1682	1.1102	2.1431	3.2369	2.5622	3.0961	2.5021	2.5403		1.7773	3.5565	4.1548
H10	2.1828	1.1069	2.1471	2.6567	3.1122	2.5415	2.5354	3.1093	1.7773		2.4628	3.7505
H11	3.9082	2.8002	2.1310	1.0989	3.0997	3.7890	4.6783	4.5637	3.5565	2.4628		1.8723
H12	4.4900	3.5291	2.1334	1.0967	2.4519	4.4069	5.4875	4.7303	4.1548	3.7505	1.8723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.526	C1	C2	H9	108.757
C1	C2	H10	110.082	C2	C1	H6	110.861
C2	C1	H7	111.199	C2	C1	H8	111.150
C2	C3	C4	125.419	C2	C3	H5	115.648
C3	C2	H9	109.104	C3	C2	H10	109.616
C3	C4	H11	121.281	C3	C4	H12	121.694
C4	C3	H5	118.921	H6	C1	H7	108.201
H6	C1	H8	107.551	H7	C1	H8	107.726
H9	C2	H10	106.570	H11	C4	H12	117.025

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

using model chemistry: B97D3/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	-0.022
2	C	0.013
3	C	-0.088
4	C	0.016
5	H	-0.019
6	H	0.025
7	H	0.014
8	H	0.019
9	H	0.021
10	H	0.002
11	H	0.006
12	H	0.013

	x	y	z	Total
	0.380	0.037	0.102	0.395
CHELPG
AIM
ESP

	x	y	z
x	9.036	0.020	0.932
y	0.020	6.072	-0.646
z	0.932	-0.646	5.627

<r²>	103.677
(<r²>)^1/2	10.182

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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